Sb4S5Cl2 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	A2B4C5
Crystal System	Rectangular
Lattice Constant a (Å)	9.390
Lattice Constant b (Å)	10.705
Space Group	P2
Formation Energy (eV/f.u.)	-3.8283

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	28.494	7.995	0.000
yy	7.995	13.095	0.000
zz	0.000	0.000	10.278

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.042350	-0.025856	0.000000
yy	-0.025856	0.092151	0.000000
zz	0.000000	0.000000	0.097295

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	10.852	26.283	2.422
Shear Modulus (N/m)	5.370	10.278	1.914
Poisson’s Ratio	0.079	0.611	7.680

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	14.395	12.079	2.422
Shear Modulus (N/m)	8.339	7.054	1.914

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	2.1687
Band Gap (HSE, eV)	3.0099
Ionization Energy (HSE, eV)	-6.691
Electron Affinity (HSE, eV)	-3.681
Effective Mass of Electron Max. (m₀)	10.141
Effective Mass of Electron Min. (m₀)	0.331
Effective Mass of Hole Max. (m₀)	6.879
Effective Mass of Hole Min. (m₀)	3.085
Location of Valence Band Maximum	[0.333333, 0.333333]
Location of Conduction Band Minimum	[0.000000, 0.000000]

3.1 Global Band Structure (PBE)¶

3.2 Band Structure and Density of States (PBE)¶

../_images/BAND_LDOS-Sb4S5Cl2_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)¶

../_images/BAND_PDOS_Sb-Sb4S5Cl2_P2_1^m.png

../_images/BAND_PDOS_S-Sb4S5Cl2_P2_1^m.png

../_images/BAND_PDOS_Cl-Sb4S5Cl2_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

5. Phonon Spectrum and Density of States (PBE)¶

../_images/phonon_BAND_LDOS-Sb4S5Cl2_P2_1^m.png

References¶

Note

For more details of this database, please refer to the following reference.

[1] V. Wang, G. Tang, Y.-C. Liu, R.-T. Wang, H. Mizuseki, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, Journal of Physical Chemistry Letters 13, 11581 (2022).

License¶

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