PtTe2 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	AB2
Crystal System	Rectangular
Lattice Constant a (Å)	4.002
Lattice Constant b (Å)	6.929
Space Group	P2
Formation Energy (eV/f.u.)	0.0401

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	69.531	20.258	0.000
yy	20.258	69.368	0.000
zz	0.000	0.000	24.425

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.015720	-0.004591	0.000000
yy	-0.004591	0.015757	0.000000
zz	0.000000	0.000000	0.040942

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	63.250	63.615	1.006
Shear Modulus (N/m)	24.425	24.596	1.007
Poisson’s Ratio	0.291	0.295	1.012

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	44.854	44.854	1.006
Shear Modulus (N/m)	24.510	24.510	1.007

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	0.7168
Band Gap (HSE, eV)	1.1238
Ionization Energy (HSE, eV)	-5.067
Electron Affinity (HSE, eV)	-3.943
Effective Mass of Electron Max. (m₀)	1.817
Effective Mass of Electron Min. (m₀)	0.751
Effective Mass of Hole Max. (m₀)	2.282
Effective Mass of Hole Min. (m₀)	0.060
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)¶

../_images/BAND_PDOS_Pt-PtTe2_P2_1^m.png

../_images/BAND_PDOS_Te-PtTe2_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-PtTe2_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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