Computational Modelling — Aspects of semiconductivity in soft, porous metal-organic framework crystals

3 measurement groups · 87 results

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

DFT structure optimisation and HSE06 electronic-structure calculations in FHI-aims; Bardeen-Shockley deformation-potential analysis for carrier mobility.

Density functional theory

Fe(ta)2 pristine computational model · Model

NAO light basis; PBE for structural optimisations; HSE06 for electronic structure; BFGS optimisation; conventional and primitive FCC cells; band grids centred on extrema with 4.0 x 10^-3 a0^-1 increment; acoustic-phonon Bardeen-Shockley mobilities reported at 300 K.

Temperature: 300
Geometry: not applicable; periodic computational crystal model
Context: Pristine computational Fe(ta)2 framework; mobility assumes available band-edge carriers despite large pristine bandgap.
Measurement source: p.7-p.8 / article pp.151,015102-6 to -7 · III. Methods and computational details

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HSE06 bandgap Eg	4.11 eV	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table I
Bulk modulus C0 used in Bardeen-Shockley mobility	0.18 eV A^-3	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bardeen-Shockley deformation potential DBS for CBM electrons	4.04 eV	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bardeen-Shockley mobility for CBM electrons	6.93 cm2 V^-1 s^-1	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Acoustic deformation potential tensor component Dac CBM Voigt 1	4.04 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 2	4.04 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 3	4.04 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 4	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 5	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 6	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Bardeen-Shockley deformation potential DBS from tensor for CBM	4.04 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Mean effective mass at CBM	3.00 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV.A Carrier effective masses in M(ta)2 · Table I
Mean effective mass used for CBM electrons mobility	3.00 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bulk modulus C0	29.3 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Elastic constant c11	57.2 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Elastic constant c12	15.3 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Elastic constant c44	33.5 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Bardeen-Shockley deformation potential DBS for VBM holes	1.75 eV	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bardeen-Shockley mobility for VBM holes	13.77 cm2 V^-1 s^-1	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Acoustic deformation potential tensor component Dac VBM Voigt 1	1.75 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 2	1.74 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 3	1.77 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 4	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 5	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 6	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Bardeen-Shockley deformation potential DBS from tensor for VBM	1.75 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Mean effective mass at VBM	4.45 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV.A Carrier effective masses in M(ta)2 · Table I
Mean effective mass used for VBM holes mobility	4.43 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Band-extremum grid increment for effective-mass calculations	4.0 x 10^-3 a0^-1	—	—	Text Rounded Reported	p.8 / article p.151,015102-7 · III.B Band structures and effective mass tensor
Isoenergy-surface k-space increment delta	8 x 10^-4 a0^-1	—	—	Caption Rounded Reported	p.9 / article p.151,015102-8 · IV.A Carrier effective masses in M(ta)2 · Figure 3 caption
Isoenergy surface energy above CBM	0.85 meV above the CBM	—	—	Caption Rounded Reported	p.9 / article p.151,015102-8 · IV.A Carrier effective masses in M(ta)2 · Figure 3 caption

DFT structure optimisation and HSE06 electronic-structure calculations in FHI-aims; Bardeen-Shockley deformation-potential analysis for carrier mobility.

Density functional theory

Ru(ta)2 pristine computational model · Model

Temperature: 300
Geometry: not applicable; periodic computational crystal model
Context: Pristine computational Ru(ta)2 framework; mobility assumes available band-edge carriers despite large pristine bandgap.
Measurement source: p.7-p.8 / article pp.151,015102-6 to -7 · III. Methods and computational details

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HSE06 bandgap Eg	3.71 eV	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table I
Bulk modulus C0 used in Bardeen-Shockley mobility	0.17 eV A^-3	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bardeen-Shockley deformation potential DBS for CBM electrons	3.08 eV	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bardeen-Shockley mobility for CBM electronsMarked as a best value within this paper	63.66 cm2 V^-1 s^-1	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Acoustic deformation potential tensor component Dac CBM Voigt 1	3.08 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 2	3.07 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 3	3.07 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 4	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 5	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 6	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Bardeen-Shockley deformation potential DBS from tensor for CBM	3.08 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Mean effective mass at CBM	1.50 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV.A Carrier effective masses in M(ta)2 · Table I
Mean effective mass used for CBM electrons mobility	1.50 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bulk modulus C0	28.0 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Elastic constant c11	57.7 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Elastic constant c12	13.2 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Elastic constant c44	30.6 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Bardeen-Shockley deformation potential DBS for VBM holes	-1.58 eV	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bardeen-Shockley mobility for VBM holesMarked as a best value within this paper	53.16 cm2 V^-1 s^-1	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Acoustic deformation potential tensor component Dac VBM Voigt 1	-1.42 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 2	-1.79 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 3	-1.54 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 4	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 5	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 6	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Bardeen-Shockley deformation potential DBS from tensor for VBM	-1.58 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Mean effective mass at VBM	2.75 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV.A Carrier effective masses in M(ta)2 · Table I
Mean effective mass used for VBM holes mobility	2.75 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II

DFT structure optimisation and HSE06 electronic-structure calculations in FHI-aims; Bardeen-Shockley deformation-potential analysis for carrier mobility.

Density functional theory

Zn(ta)2 pristine computational model · Model

Temperature: 300
Geometry: not applicable; periodic computational crystal model
Context: Pristine computational Zn(ta)2 framework; mobility assumes available band-edge carriers despite large pristine bandgap.
Measurement source: p.7-p.8 / article pp.151,015102-6 to -7 · III. Methods and computational details

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HSE06 bandgap Eg	5.96 eV	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table I
Bulk modulus C0 used in Bardeen-Shockley mobility	0.09 eV A^-3	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bardeen-Shockley deformation potential DBS for CBM electrons	2.02 eV	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bardeen-Shockley mobility for CBM electrons	0.69 cm2 V^-1 s^-1	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Acoustic deformation potential tensor component Dac CBM Voigt 1	2.02 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 2	2.02 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 3	2.02 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 4	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 5	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac CBM Voigt 6	0 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Bardeen-Shockley deformation potential DBS from tensor for CBM	2.02 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Mean effective mass at CBM	6.27 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV.A Carrier effective masses in M(ta)2 · Table I
Mean effective mass used for CBM electrons mobility	9.96 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bulk modulus C0	15.7 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Elastic constant c11	22.7 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Elastic constant c12	12.2 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Elastic constant c44	9.9 GPa	—	—	Table Exact Reported	p.10 / article p.151,015102-9 · IV.B M(ta)2 crystal stiffness · Table III
Bardeen-Shockley deformation potential DBS for VBM holes	1.27 eV	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Bardeen-Shockley mobility for VBM holes	5.55 cm2 V^-1 s^-1	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II
Acoustic deformation potential tensor component Dac VBM Voigt 1	1.3 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 2	1.24 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 3	1.28 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 4	0.04 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 5	-0.02 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Acoustic deformation potential tensor component Dac VBM Voigt 6	0.03 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Bardeen-Shockley deformation potential DBS from tensor for VBM	1.27 eV	—	—	Table Exact Reported	p.11 / article p.151,015102-10 · IV.C Effective carrier-phonon coupling in M(ta)2 · Table IV
Mean effective mass at VBM	9.96 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV.A Carrier effective masses in M(ta)2 · Table I
Mean effective mass used for VBM holes mobility	6.27 me	—	—	Table Exact Reported	p.8 / article p.151,015102-7 · IV. Results and discussion · Table II