HfSe3 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	AB3
Crystal System	Rectangular
Lattice Constant a (Å)	5.351
Lattice Constant b (Å)	3.719
Space Group	P2
Formation Energy (eV/f.u.)	-2.0865

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	79.843	13.980	0.000
yy	13.980	115.764	0.000
zz	0.000	0.000	24.032

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.012795	-0.001545	0.000000
yy	-0.001545	0.008825	0.000000
zz	0.000000	0.000000	0.041611

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	65.496	113.316	1.730
Shear Modulus (N/m)	24.032	40.469	1.684
Poisson’s Ratio	0.121	0.388	3.209

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	55.892	53.968	1.730
Shear Modulus (N/m)	32.972	30.156	1.684

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	0.3096
Band Gap (HSE, eV)	1.3994
Ionization Energy (HSE, eV)	-5.921
Electron Affinity (HSE, eV)	-4.866
Effective Mass of Electron Max. (m₀)	1.496
Effective Mass of Electron Min. (m₀)	0.241
Effective Mass of Hole Max. (m₀)	10.379
Effective Mass of Hole Min. (m₀)	0.159
Location of Valence Band Maximum	[0.200000, 0.200000]
Location of Conduction Band Minimum	[0.400000, 0.400000]

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-HfSe3_P2_1^m.png

../_images/BAND_PDOS_Se-HfSe3_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-HfSe3_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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