HfS2 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	AB2
Crystal System	Rectangular
Lattice Constant a (Å)	3.647
Lattice Constant b (Å)	6.314
Space Group	P2
Formation Energy (eV/f.u.)	-4.2201

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	81.475	14.868	0.000
yy	14.868	81.602	0.000
zz	0.000	0.000	33.200

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.012696	-0.002313	0.000000
yy	-0.002313	0.012676	0.000000
zz	0.000000	0.000000	0.030120

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	78.633	78.889	1.003
Shear Modulus (N/m)	33.200	33.335	1.004
Poisson’s Ratio	0.182	0.184	1.012

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	48.203	48.203	1.003
Shear Modulus (N/m)	33.268	33.267	1.004

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	1.3214
Band Gap (HSE, eV)	2.1363
Ionization Energy (HSE, eV)	-7.057
Electron Affinity (HSE, eV)	-4.921
Effective Mass of Electron Max. (m₀)	2.459
Effective Mass of Electron Min. (m₀)	0.260
Effective Mass of Hole Max. (m₀)	28.845
Effective Mass of Hole Min. (m₀)	0.298
Location of Valence Band Maximum	[0.000000, 0.000000]
Location of Conduction Band Minimum	[0.500000, 0.500000]

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-HfS2_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).

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