Computational Modelling — Computational Modelling of Lead Free FASnI2Br with Copper-Doped Strontium Titanate and Conductive Metal-Organic Frameworks as Charge Transport Layers

Measurement evidence

Computational Modelling

Computational Modelling of Lead Free FASnI2Br with Copper-Doped Strontium Titanate and Conductive Metal-Organic Frameworks as Charge Transport Layers · Khan A.H.H. · Physica Status Solidi (A) Applications and Materials Science · 2025 · 2500512

40 measurement groups · 210 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

SCAPS-1D back-electrode work-function sweep

FASnI2Br absorber model input · Model

Back metal work functions varied for Au, W, Ni, Pd, Pt and Se.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device family
Measurement source
p013-p014 · 3.11. Impact of Back Electrode Work Function · Table 2; Figure 11
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cu-MoF FF after high Phi76 %Text
Rounded Reported
p013 · 3.11. Impact of Back Electrode Work Function · Figure 11
Cu-MoF Jsc at high work function23 mA cm^-2Text
Rounded Reported
p013 · 3.11. Impact of Back Electrode Work Function · Figure 11
NTU-09 FF after Phi exceeds 5.2 eV86 %Text
Rounded Reported
p013 · 3.11. Impact of Back Electrode Work Function · Figure 11
NTU-09 PCE at higher work function20 %Text
Rounded Reported
p013 · 3.11. Impact of Back Electrode Work Function · Figure 11
NTU-09 PCE near low work function16 %Text
Rounded Reported
p013 · 3.11. Impact of Back Electrode Work Function · Figure 11
Au back-electrode work function5.1 eVTable
Exact Reported
p013 · 3.11. Impact of Back Electrode Work Function · Table 2
Ni back-electrode work function5.5 eVTable
Exact Reported
p013 · 3.11. Impact of Back Electrode Work Function · Table 2
Pd back-electrode work function5.6 eVTable
Exact Reported
p013 · 3.11. Impact of Back Electrode Work Function · Table 2
Pt back-electrode work function5.7 eVTable
Exact Reported
p013 · 3.11. Impact of Back Electrode Work Function · Table 2
Se back-electrode work function5.9 eVTable
Exact Reported
p013 · 3.11. Impact of Back Electrode Work Function · Table 2
W back-electrode work function5.2 eVTable
Exact Reported
p013 · 3.11. Impact of Back Electrode Work Function · Table 2

SCAPS-1D band alignment calculation

FTO/CSTO/FASnI2Br/Cu3(HHTP) model device · Model

CBO and VBO calculated from electron affinity and bandgap using Equations 37-38.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p007-p008 · 3.6. Energy Band Alignment · Figure 6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
MOF/FASnI2Br conduction band offset1.2 eVFigure Axis
Rounded Reported
p008 · 3.6. Energy Band Alignment · Figure 6
CSTO/FASnI2Br conduction band offset0.1 eVText
Rounded Reported
p007 · 3.6. Energy Band Alignment · Figure 6
CSTO/FASnI2Br valence band offset1.18 eVText
Rounded Reported
p007 · 3.6. Energy Band Alignment · Figure 6
MOF/FASnI2Br valence band offset-0.03 eVText
Rounded Reported
p007-p008 · 3.6. Energy Band Alignment · Figure 6

SCAPS-1D band alignment calculation

FTO/CSTO/FASnI2Br/Cu-MoF model device · Model

CBO and VBO calculated from electron affinity and bandgap using Equations 37-38.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p007-p008 · 3.6. Energy Band Alignment · Figure 6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
MOF/FASnI2Br conduction band offset0.0 eVFigure Axis
Rounded Reported
p008 · 3.6. Energy Band Alignment · Figure 6
MOF/FASnI2Br valence band offset-0.34 eVText
Rounded Reported
p007-p008 · 3.6. Energy Band Alignment · Figure 6

SCAPS-1D band alignment calculation

FTO/CSTO/FASnI2Br/Fe2(DSBDC) model device · Model

CBO and VBO calculated from electron affinity and bandgap using Equations 37-38.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p007-p008 · 3.6. Energy Band Alignment · Figure 6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
MOF/FASnI2Br conduction band offset0.4 eVFigure Axis
Rounded Reported
p008 · 3.6. Energy Band Alignment · Figure 6
MOF/FASnI2Br valence band offset-0.18 eVText
Rounded Reported
p007-p008 · 3.6. Energy Band Alignment · Figure 6

SCAPS-1D band alignment calculation

FTO/CSTO/FASnI2Br/Mn2(DSBDC) model device · Model

CBO and VBO calculated from electron affinity and bandgap using Equations 37-38.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p007-p008 · 3.6. Energy Band Alignment · Figure 6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
MOF/FASnI2Br conduction band offset1.5 eVFigure Axis
Rounded Reported
p008 · 3.6. Energy Band Alignment · Figure 6
MOF/FASnI2Br valence band offset-0.58 eVText
Rounded Reported
p007-p008 · 3.6. Energy Band Alignment · Figure 6

SCAPS-1D band alignment calculation

FTO/CSTO/FASnI2Br/NTU-09 model device · Model

CBO and VBO calculated from electron affinity and bandgap using Equations 37-38.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p007-p008 · 3.6. Energy Band Alignment · Figure 6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
MOF/FASnI2Br conduction band offset0.2 eVFigure Axis
Rounded Reported
p008 · 3.6. Energy Band Alignment · Figure 6
MOF/FASnI2Br valence band offset-0.16 eVText
Rounded Reported
p007-p008 · 3.6. Energy Band Alignment · Figure 6

SCAPS-1D band alignment calculation

FTO/CSTO/FASnI2Br/Sr-MoF model device · Model

CBO and VBO calculated from electron affinity and bandgap using Equations 37-38.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p007-p008 · 3.6. Energy Band Alignment · Figure 6
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
MOF/FASnI2Br conduction band offset0.6 eVFigure Axis
Rounded Reported
p008 · 3.6. Energy Band Alignment · Figure 6
MOF/FASnI2Br valence band offset0.02 eVText
Rounded Reported
p007-p008 · 3.6. Energy Band Alignment · Figure 6

SCAPS-1D capacitance-frequency / defect-density simulation

FTO/CSTO/FASnI2Br/Cu3(HHTP) model device · Model

Frequency swept from 1 MHz to 6 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
capacitance at 6 MHz14.9 nF cm^-2Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 1 MHz1.01e+12 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 6 MHz6.09e+12 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4

SCAPS-1D capacitance-frequency / defect-density simulation

FTO/CSTO/FASnI2Br/Cu-MoF model device · Model

Frequency swept from 1 MHz to 6 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
capacitance at 6 MHzMarked as a best value within this paper17.85 nF cm^-2Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 1 MHz7.65e+10 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 6 MHz4.58e+11 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4

SCAPS-1D capacitance-frequency / defect-density simulation

FTO/CSTO/FASnI2Br/Fe2(DSBDC) model device · Model

Frequency swept from 1 MHz to 6 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
capacitance at 6 MHz13.88 nF cm^-2Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 1 MHz3.56e+11 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 6 MHz2.13e+12 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4

SCAPS-1D capacitance-frequency / defect-density simulation

FTO/CSTO/FASnI2Br/Mn2(DSBDC) model device · Model

Frequency swept from 1 MHz to 6 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
capacitance at 6 MHz14.63 nF cm^-2Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 1 MHz4.1e+12 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 6 MHz2.43e+13 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4

SCAPS-1D capacitance-frequency / defect-density simulation

FTO/CSTO/FASnI2Br/NTU-09 model device · Model

Frequency swept from 1 MHz to 6 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
capacitance at 6 MHz14.77 nF cm^-2Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 1 MHz1.58e+11 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 6 MHz9.52e+11 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4

SCAPS-1D capacitance-frequency / defect-density simulation

FTO/CSTO/FASnI2Br/Sr-MoF model device · Model

Frequency swept from 1 MHz to 6 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
capacitance at 6 MHz14.12 nF cm^-2Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 1 MHz2.38e+11 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4
defect density at 6 MHz1.42e+12 cm^-3 eV^-1Text
Exact Reported
p005 · 3.4. Capacitance and Defects Analysis · Figure 4

SCAPS-1D capacitance-voltage / Mott-Schottky simulation

FTO/CSTO/FASnI2Br/Cu3(HHTP) model device · Model

Voltage sweep from -0.8 to 0.8 V at 1 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p003-p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
peak capacitance in C-V sweep17.63 nF cm^-2Text
Exact Reported
p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2

SCAPS-1D capacitance-voltage / Mott-Schottky simulation

FTO/CSTO/FASnI2Br/Cu-MoF model device · Model

Voltage sweep from -0.8 to 0.8 V at 1 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p003-p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
peak capacitance in C-V sweep19.9 nF cm^-2Text
Exact Reported
p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2

SCAPS-1D capacitance-voltage / Mott-Schottky simulation

FTO/CSTO/FASnI2Br/Fe2(DSBDC) model device · Model

Voltage sweep from -0.8 to 0.8 V at 1 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p003-p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
peak capacitance in C-V sweep16.1 nF cm^-2Text
Exact Reported
p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2

SCAPS-1D capacitance-voltage / Mott-Schottky simulation

FTO/CSTO/FASnI2Br/Mn2(DSBDC) model device · Model

Voltage sweep from -0.8 to 0.8 V at 1 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p003-p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
peak capacitance in C-V sweepMarked as a best value within this paper134.36 nF cm^-2Text
Exact Reported
p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2

SCAPS-1D capacitance-voltage / Mott-Schottky simulation

FTO/CSTO/FASnI2Br/NTU-09 model device · Model

Voltage sweep from -0.8 to 0.8 V at 1 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p003-p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
peak capacitance in C-V sweep18.47 nF cm^-2Text
Exact Reported
p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2

SCAPS-1D capacitance-voltage / Mott-Schottky simulation

FTO/CSTO/FASnI2Br/Sr-MoF model device · Model

Voltage sweep from -0.8 to 0.8 V at 1 MHz.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p003-p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
peak capacitance in C-V sweep15.67 nF cm^-2Text
Exact Reported
p004 · 3.2. Mott-Schottky and Capacitance Analysis · Figure 2

Shockley-Queisser / solar-cell physics limit check

FASnI2Br absorber model input · Model

Calculated PCE values checked against bandgap-dependent efficiency limit.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device family
Measurement source
p013 · 3.12. Verification of the Device Efficiency
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
calculated PCE upper bound across devicesMarked as a best value within this paper24.26 %Text
Exact Reported
p013 · 3.12. Verification of the Device Efficiency
calculated PCE lower bound across devices15.53 %Text
Exact Reported
p013 · 3.12. Verification of the Device Efficiency
Shockley-Queisser limit around 1.4 eV32%-33%Text
Range
p013 · 3.12. Verification of the Device Efficiency
Shockley-Queisser limit for FASnI2Br bandgapslightly below 30%Text
Approximate
p013 · 3.12. Verification of the Device Efficiency

SCAPS-1D generation/recombination rate depth profile

FASnI2Br absorber model input · Model

Generation and recombination rates calculated as functions of depth.

Temperature
300
Geometry
FASnI2Br absorber in PSC
Context
model absorber
Measurement source
p004-p005 · 3.3. Generation and Recombination Rate · Figure 3
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
optimal generation depth upper bound0.5 umText
Rounded Reported
p005 · 3.3. Generation and Recombination Rate · Figure 3
optimal generation depth lower bound0.2 umText
Rounded Reported
p005 · 3.3. Generation and Recombination Rate · Figure 3
highest recombination depthabout 0.55 umText
Approximate
p005 · 3.3. Generation and Recombination Rate · Figure 3

SCAPS-1D illuminated J-V and quantum efficiency simulation

FTO/CSTO/FASnI2Br/Cu3(HHTP) model device · Model

AM1.5 spectrum; incident power 100 mW cm^-2; baseline 300 K.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p008-p009 · 3.7. IV and QE Analysis · Table 1; Figure 7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
fill factor85.25 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
short-circuit current density18.77 mA cm^-2Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
power conversion efficiencyMarked as a best value within this paper24.26 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
open-circuit voltage1.53 VTable
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
photon energy at 300 nm4.133 eVText
Exact Reported
p008 · 3.7. IV and QE Analysis
photon energy at 360 nm3.444 eVText
Exact Reported
p008 · 3.7. IV and QE Analysis
peak quantum efficiency at 360 nmMarked as a best value within this paper99.5 %Text
Rounded Reported
p008 · 3.7. IV and QE Analysis · Figure 7

SCAPS-1D illuminated J-V and quantum efficiency simulation

FTO/CSTO/FASnI2Br/Cu-MoF model device · Model

AM1.5 spectrum; incident power 100 mW cm^-2; baseline 300 K.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p008-p009 · 3.7. IV and QE Analysis · Table 1; Figure 7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
fill factor75.79 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
short-circuit current density19.86 mA cm^-2Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
power conversion efficiency15.53 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
open-circuit voltage1.03 VTable
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
peak quantum efficiency at 360 nm98.86 %Text
Rounded Reported
p008 · 3.7. IV and QE Analysis · Figure 7

SCAPS-1D illuminated J-V and quantum efficiency simulation

FTO/CSTO/FASnI2Br/Fe2(DSBDC) model device · Model

AM1.5 spectrum; incident power 100 mW cm^-2; baseline 300 K.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p008-p009 · 3.7. IV and QE Analysis · Table 1; Figure 7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
fill factor85.11 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
short-circuit current density19.33 mA cm^-2Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
power conversion efficiency20.96 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
open-circuit voltage1.27 VTable
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
peak quantum efficiency at 360 nm99.05 %Text
Rounded Reported
p008 · 3.7. IV and QE Analysis · Figure 7

SCAPS-1D illuminated J-V and quantum efficiency simulation

FTO/CSTO/FASnI2Br/Mn2(DSBDC) model device · Model

AM1.5 spectrum; incident power 100 mW cm^-2; baseline 300 K.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p008-p009 · 3.7. IV and QE Analysis · Table 1; Figure 7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
fill factor78.11 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
short-circuit current density18.81 mA cm^-2Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
power conversion efficiency16.78 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
open-circuit voltage1.14 VTable
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
peak quantum efficiency at 360 nm99.03 %Text
Rounded Reported
p008 · 3.7. IV and QE Analysis · Figure 7

SCAPS-1D illuminated J-V and quantum efficiency simulation

FTO/CSTO/FASnI2Br/NTU-09 model device · Model

AM1.5 spectrum; incident power 100 mW cm^-2; baseline 300 K.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p008-p009 · 3.7. IV and QE Analysis · Table 1; Figure 7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
fill factor78.5 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
short-circuit current density19.92 mA cm^-2Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
power conversion efficiency16.34 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
open-circuit voltage1.04 VTable
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
peak quantum efficiency at 360 nm99.01 %Text
Rounded Reported
p008 · 3.7. IV and QE Analysis · Figure 7

SCAPS-1D illuminated J-V and quantum efficiency simulation

FTO/CSTO/FASnI2Br/Sr-MoF model device · Model

AM1.5 spectrum; incident power 100 mW cm^-2; baseline 300 K.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device
Measurement source
p008-p009 · 3.7. IV and QE Analysis · Table 1; Figure 7
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
fill factor84.47 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
short-circuit current density18.91 mA cm^-2Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
power conversion efficiency24.18 %Table
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
open-circuit voltage1.51 VTable
Exact Reported
p009 · 3.7. IV and QE Analysis · Table 1
peak quantum efficiency at 360 nm99.4 %Text
Rounded Reported
p008 · 3.7. IV and QE Analysis · Figure 7

SCAPS-1D recombination/lifetime calculation

FASnI2Br absorber model input · Model

Defect density swept from 1.0e14 to 1.0e20 cm^-3.

Temperature
300
Geometry
FASnI2Br absorber in PSC
Context
model absorber
Measurement source
p003 · 3.1. FASnI2Br Carrier Lifetime and Diffusion Length · Figure 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
high defect density1.0 x 10^20 cm^-3Text
Rounded Reported
p003 · 3.1. FASnI2Br Carrier Lifetime and Diffusion Length · Figure 1
low defect density1.0 x 10^14 cm^-3Text
Rounded Reported
p003 · 3.1. FASnI2Br Carrier Lifetime and Diffusion Length · Figure 1
electron/hole diffusion length at high defect density0.28 umText
Rounded Reported
p003 · 3.1. FASnI2Br Carrier Lifetime and Diffusion Length · Figure 1
electron/hole diffusion length at low defect density0.87 umText
Rounded Reported
p003 · 3.1. FASnI2Br Carrier Lifetime and Diffusion Length · Figure 1
carrier lifetime at high defect density100 nsText
Rounded Reported
p003 · 3.1. FASnI2Br Carrier Lifetime and Diffusion Length · Figure 1
carrier lifetime at low defect density1000 nsText
Rounded Reported
p003 · 3.1. FASnI2Br Carrier Lifetime and Diffusion Length · Figure 1

SCAPS-1D input parameter table

CSTO ETL model input · Model

Baseline CSTO ETL material parameters.

Geometry
1D ETL layer
Context
model component
Measurement source
p002 · Supplementary Table 1 · Supplementary Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
thickness0.150 umSI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
band gap2.96 eVSI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
electron affinity3.9 eVSI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
relative permittivity802SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
electron mobility6.6 x 10^3 cm^2 V^-1 s^-1SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
hole mobility6.6 x 10^2 cm^2 V^-1 s^-1SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
ND doping concentration1.0 x 10^17 cm^-3SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
defect density1.0 x 10^15 cm^-3SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1

SCAPS-1D input parameter table

FTO/CSTO/FASnI2Br/Cu3(HHTP) model device · Model

MOF HTL material parameters from Supplementary Table 2.

Geometry
1D HTL layer in simulated PSC
Context
model component
Measurement source
p004 · Supplementary Table 2 · Supplementary Table 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HTL thickness150 nmSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
band gap2.85 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron affinity2.8 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
relative permittivity9.6SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
CB effective density of states1e+20 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
VB effective density of states6.15e+20 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron mobility1e+07 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
hole mobility0.8 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
NA doping concentration1e+16 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
defect density1e+14 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2

SCAPS-1D input parameter table

FTO/CSTO/FASnI2Br/Cu-MoF model device · Model

MOF HTL material parameters from Supplementary Table 2.

Geometry
1D HTL layer in simulated PSC
Context
model component
Measurement source
p004 · Supplementary Table 2 · Supplementary Table 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HTL thickness150 nmSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
band gap1.34 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron affinity4.0 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
relative permittivity9.2SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
CB effective density of states1e+18 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
VB effective density of states6.15e+18 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron mobility1e+07 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
hole mobility1e+07 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
NA doping concentration1e+17 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
defect density1e+17 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2

SCAPS-1D input parameter table

FASnI2Br absorber model input · Model

Baseline FASnI2Br absorber parameters.

Geometry
1D absorber layer
Context
model component
Measurement source
p002 · Supplementary Table 1 · Supplementary Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
thickness0.400 umSI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
band gap1.68 eVSI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
electron affinity4.0 eVSI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
relative permittivity8.2SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
electron mobility3.0 x 10^-1 cm^2 V^-1 s^-1SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
hole mobility2.95 x 10^-1 cm^2 V^-1 s^-1SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
NA doping concentration8.210 x 10^14 cm^-3SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
defect density1.35 x 10^13 cm^-3SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1

SCAPS-1D input parameter table

FTO/CSTO/FASnI2Br/Fe2(DSBDC) model device · Model

MOF HTL material parameters from Supplementary Table 2.

Geometry
1D HTL layer in simulated PSC
Context
model component
Measurement source
p004 · Supplementary Table 2 · Supplementary Table 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HTL thickness150 nmSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
band gap1.92 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron affinity3.6 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
relative permittivity9.0SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
CB effective density of states1e+18 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
VB effective density of states6.15e+19 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron mobility1e+07 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
hole mobility800 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
NA doping concentration1e+14 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
defect density1e+16 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2

SCAPS-1D input parameter table

FTO model input · Model

Baseline FTO material parameters for the simulated device stack.

Geometry
1D layer in FTO/CSTO/FASnI2Br/MOF PSC
Context
model component
Measurement source
p002 · Supplementary Table 1 · Supplementary Table 1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
thickness0.05 umSI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
band gap3.5 eVSI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
electron affinity4.0 eVSI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
relative permittivity9.0SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
electron mobility2.0 x 10^1 cm^2 V^-1 s^-1SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
hole mobility1.0 x 10^1 cm^2 V^-1 s^-1SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
ND doping concentration1.0 x 10^19 cm^-3SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1
defect density1.0 x 10^14 cm^-3SI Table
Exact Reported
p002-p003 · Supplementary Table 1 · Supplementary Table 1

SCAPS-1D input parameter table

FTO/CSTO/FASnI2Br/Mn2(DSBDC) model device · Model

MOF HTL material parameters from Supplementary Table 2.

Geometry
1D HTL layer in simulated PSC
Context
model component
Measurement source
p004 · Supplementary Table 2 · Supplementary Table 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HTL thickness150 nmSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
band gap2.6 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron affinity2.5 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
relative permittivity10.0SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
CB effective density of states1.8e+18 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
VB effective density of states9.15e+19 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron mobility1e+07 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
hole mobility100 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
NA doping concentration1e+14 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
defect density1e+15 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2

SCAPS-1D input parameter table

FTO/CSTO/FASnI2Br/NTU-09 model device · Model

MOF HTL material parameters from Supplementary Table 2.

Geometry
1D HTL layer in simulated PSC
Context
model component
Measurement source
p004 · Supplementary Table 2 · Supplementary Table 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HTL thickness150 nmSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
band gap1.72 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron affinity3.8 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
relative permittivity8.0SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
CB effective density of states1e+20 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
VB effective density of states6.15e+20 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron mobility50 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
hole mobility2e+04 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
NA doping concentration1e+16 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
defect density1e+15 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2

SCAPS-1D input parameter table

FTO/CSTO/FASnI2Br/Sr-MoF model device · Model

MOF HTL material parameters from Supplementary Table 2.

Geometry
1D HTL layer in simulated PSC
Context
model component
Measurement source
p004 · Supplementary Table 2 · Supplementary Table 2
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
HTL thickness150 nmSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
band gap2.3 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron affinity3.4 eVSI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
relative permittivity9.8SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
CB effective density of states1e+20 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
VB effective density of states6.15e+21 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
electron mobility1e+07 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
hole mobility100 cm^2 V^-1 s^-1SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
NA doping concentration1e+15 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2
defect density1e+14 cm^-3SI Table
Exact Reported
p004 · Supplementary Table 2 · Supplementary Table 2

SCAPS-1D temperature sweep

FASnI2Br absorber model input · Model

Temperature varied from 280 to 500 K; text also discusses 250-500 K traces in Figure 10.

Temperature
280-500
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model device family
Measurement source
p012-p013 · 3.10. Influence of FASnI2Br Temperature Variations · Figure 10
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cu-MoF Jsc near 500 K19.3 mA cm^-2Text
Rounded Reported
p012 · 3.10. Influence of FASnI2Br Temperature Variations · Figure 10
Cu-MoF Jsc before temperature decline20.0 mA cm^-2Text
Rounded Reported
p012 · 3.10. Influence of FASnI2Br Temperature Variations · Figure 10
NTU-09 Jsc at 500 K18.9 mA cm^-2Text
Rounded Reported
p012 · 3.10. Influence of FASnI2Br Temperature Variations · Figure 10
NTU-09 Jsc before temperature decline19.9 mA cm^-2Text
Rounded Reported
p012 · 3.10. Influence of FASnI2Br Temperature Variations · Figure 10
temperature sweep upper bound500 KText
Rounded Reported
p012 · 3.10. Influence of FASnI2Br Temperature Variations · Figure 10
temperature sweep lower bound280 KText
Rounded Reported
p012 · 3.10. Influence of FASnI2Br Temperature Variations · Figure 10

SCAPS-1D absorber thickness and Nt sweep

FASnI2Br absorber model input · Model

FASnI2Br thickness varied 0.1-1.0 um; defect density varied 1e10-1e16 cm^-3.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model optimisation
Measurement source
p008-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Jsc at 0.1 um absorber thickness9.5 mA cm^-2Text
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
Jsc at 0.2 um absorber thickness14.13 mA cm^-2Text
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
Jsc at 0.5 um absorber thickness20.31 mA cm^-2Text
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
Jsc at 1.0 um absorber thickness21.85 mA cm^-2Text
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
Jsc at high Nt over 0.6-1.0 um endpoint18.76 mA cm^-2Text
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
PCE at 0.1 um absorber thickness9.4 %Text
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
PCE after high-Nt decline14.85 %Text
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
PCE before high-Nt decline28.48 %Text
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
maximum PCE at 1.0 um absorber thicknessMarked as a best value within this paper31.20 %Text
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
Voc at 0.1 um high Nt1.227 VText
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
Voc at 0.1 um lower Nt1.593 VText
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
Voc upper value across thickness/defect range1.65 VText
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8
Voc lower value across thickness/defect range1.16 VText
Rounded Reported
p009-p010 · 3.8. FASnI2Br Thickness and Defects Density · Figure 8

SCAPS-1D absorber thickness and NA doping sweep

FASnI2Br absorber model input · Model

FASnI2Br thickness varied 0.1-1.0 um; NA varied 1e8-1e18 cm^-3.

Temperature
300
Geometry
FTO/CSTO/FASnI2Br/MOF PSC
Context
model optimisation
Measurement source
p010-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
maximum FF at high NA90.84 %Text
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
FF at high NA lower thickness85.30 %Text
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
FF after slight decrease83.11 %Text
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
FF lower-thickness/doping value85.32 %Text
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
Jsc at 0.3 um and NA 1e17 cm^-315.60 mA cm^-2Text
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
Jsc at 0.5 um and NA 1e17 cm^-318.46 mA cm^-2Text
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
Jsc at high NA and 1.0 um21.85 mA cm^-2Text
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
PCE at 0.55 um and NA 1e17 cm^-325.65 %Text
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
PCE below 0.55 um16.95 %Text
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
PCE at high NA and optimal thicknessMarked as a best value within this paper30 %Text
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
Voc at 0.6 um and NA to 1e16 cm^-31.566 VText
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
Voc before high-doping decline1.599 VText
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9
Voc at NA 1e18 cm^-31.49 VText
Rounded Reported
p011-p012 · 3.9. FASnI2Br Thickness and NA Doping Concentration · Figure 9