GeS2 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	AB2
Crystal System	Rectangular
Lattice Constant a (Å)	3.445
Lattice Constant b (Å)	5.963
Space Group	P2
Formation Energy (eV/f.u.)	-0.5181

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	87.722	23.226	0.000
yy	23.226	87.614	0.000
zz	0.000	0.000	32.194

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.012260	-0.003250	0.000000
yy	-0.003250	0.012275	0.000000
zz	0.000000	0.000000	0.031062

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	81.457	81.565	1.001
Shear Modulus (N/m)	32.194	32.221	1.001
Poisson’s Ratio	0.265	0.265	1.002

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	55.447	55.447	1.001
Shear Modulus (N/m)	32.208	32.207	1.001

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	0.7324
Band Gap (HSE, eV)	1.5017
Ionization Energy (HSE, eV)	-7.042
Electron Affinity (HSE, eV)	-5.541
Effective Mass of Electron Max. (m₀)	1.145
Effective Mass of Electron Min. (m₀)	0.225
Effective Mass of Hole Max. (m₀)	1.236
Effective Mass of Hole Min. (m₀)	0.423
Location of Valence Band Maximum	[0.000000, 0.000000]
Location of Conduction Band Minimum	[0.000000, 0.000000]

3.1 Global Band Structure (PBE)¶

3.2 Band Structure and Density of States (PBE)¶

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

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

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

../_images/phonon_BAND_LDOS-GeS2_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¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.