TaSe3 - P2

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1. Structure Summary

Last Updated	2022-12-09
Crystal Prototype	AB3
Crystal System	Rectangular
Lattice Constant a (Å)	3.524
Lattice Constant b (Å)	12.077
Space Group	P2
Formation Energy (eV/f.u.)	-1.9564

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)	xx	yy	zz
xx	114.706	17.573	0.000
yy	17.573	106.610	0.000
zz	0.000	0.000	31.839

2.2 Compliance Tensors

Sij (m/N)	xx	yy	zz
xx	0.008944	-0.001474	0.000000
yy	-0.001474	0.009623	0.000000
zz	0.000000	0.000000	0.031408

2.3 Orientation-Dependent Mechanical Properties

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	84.975	111.809	1.316
Shear Modulus (N/m)	31.839	46.479	1.460
Poisson’s Ratio	0.153	0.336	2.193

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	64.115	64.027	1.316
Shear Modulus (N/m)	39.191	37.791	1.460

3. Fundmental Electronic Properties

Band Character	Indirect
Band Gap (PBE, eV)	-0.1292
Band Gap (HSE, eV)	0.0216
Ionization Energy (HSE, eV)
Electron Affinity (HSE, eV)
Location of Valence Band Maximum	[0.000000, 0.000000]
Location of Conduction Band Minimum	[0.055556, 0.055556]

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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