GeAs2 - Pmc2

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1. Structure Summary

Last Updated	2022-12-09
Crystal Prototype	AB2
Crystal System	Rectangular
Lattice Constant a (Å)	3.726
Lattice Constant b (Å)	10.394
Space Group	Pmc2
Formation Energy (eV/f.u.)	0.1713

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)	xx	yy	zz
xx	100.891	-0.067	0.000
yy	-0.067	0.856	0.000
zz	0.000	0.000	0.733

2.2 Compliance Tensors

Sij (m/N)	xx	yy	zz
xx	0.009912	0.000776	0.000000
yy	0.000776	1.168285	0.000000
zz	0.000000	0.000000	1.364256

2.3 Orientation-Dependent Mechanical Properties

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	0.856	100.886	117.863
Shear Modulus (N/m)	0.733	0.850	1.159
Poisson’s Ratio	-0.078	0.113	-1.444

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	25.403	0.848	117.863
Shear Modulus (N/m)	13.102	0.787	1.159

3. Fundmental Electronic Properties

Band Character	Indirect
Band Gap (PBE, eV)	1.1764
Band Gap (HSE, eV)	1.7825
Ionization Energy (HSE, eV)	-5.513
Electron Affinity (HSE, eV)	-3.733
Location of Valence Band Maximum	[0.058824, 0.058824]
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)

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).

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