HfTe2 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	AB2
Crystal System	Rectangular
Lattice Constant a (Å)	3.966
Lattice Constant b (Å)	6.930
Space Group	P2
Formation Energy (eV/f.u.)	-1.8694

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	58.797	8.249	0.000
yy	8.249	58.200	0.000
zz	0.000	0.000	20.061

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.017353	-0.002459	0.000000
yy	-0.002459	0.017531	0.000000
zz	0.000000	0.000000	0.049848

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	50.116	57.628	1.150
Shear Modulus (N/m)	20.061	25.124	1.252
Poisson’s Ratio	0.140	0.249	1.776

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	33.374	33.373	1.150
Shear Modulus (N/m)	22.593	22.309	1.252

3. Fundmental Electronic Properties¶

Band Character	Direct
Band Gap (PBE, eV)	-0.2484
Band Gap (HSE, eV)	0.1326
Ionization Energy (HSE, eV)	-4.817
Electron Affinity (HSE, eV)	-4.684
Effective Mass of Electron Max. (m₀)	8.345
Effective Mass of Electron Min. (m₀)	-0.593
Effective Mass of Hole Max. (m₀)	8.909
Effective Mass of Hole Min. (m₀)	0.151
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-HfTe2_P2_1^m.png

../_images/BAND_PDOS_Te-HfTe2_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-HfTe2_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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