HfTeSe4 - P2/m¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC4
Crystal System	Rectangular
Lattice Constant a (Å)	3.808
Lattice Constant b (Å)	6.762
Space Group	P2/m
Formation Energy (eV/f.u.)	-3.1591

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	75.176	16.757	0.000
yy	16.757	75.425	0.000
zz	0.000	0.000	26.278

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.013995	-0.003109	0.000000
yy	-0.003109	0.013949	0.000000
zz	0.000000	0.000000	0.038055

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	66.911	71.690	1.071
Shear Modulus (N/m)	26.278	29.272	1.114
Poisson’s Ratio	0.222	0.273	1.229

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	46.029	46.029	1.071
Shear Modulus (N/m)	27.775	27.694	1.114

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	1.1404
Band Gap (HSE, eV)	1.6290
Ionization Energy (HSE, eV)	-5.961
Electron Affinity (HSE, eV)	-4.334
Effective Mass of Electron Max. (m₀)	1.877
Effective Mass of Electron Min. (m₀)	0.217
Effective Mass of Hole Max. (m₀)	1.397
Effective Mass of Hole Min. (m₀)	0.197
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)¶

../_images/BAND_PDOS_Hf-HfTeSe4_P2^m.png

../_images/BAND_PDOS_Se-HfTeSe4_P2^m.png

../_images/BAND_PDOS_Te-HfTeSe4_P2^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-HfTeSe4_P2^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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