PdTe2 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	AB2
Crystal System	Rectangular
Lattice Constant a (Å)	4.005
Lattice Constant b (Å)	6.935
Space Group	P2
Formation Energy (eV/f.u.)	-0.2909

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	33.134	7.950	0.000
yy	7.950	36.088	0.000
zz	0.000	0.000	14.222

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.031865	-0.007020	0.000000
yy	-0.007020	0.029256	0.000000
zz	0.000000	0.000000	0.070314

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	31.383	34.485	1.099
Shear Modulus (N/m)	13.305	14.222	1.069
Poisson’s Ratio	0.197	0.240	1.216

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	21.281	21.240	1.099
Shear Modulus (N/m)	13.776	13.748	1.069

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	0.1976
Band Gap (HSE, eV)	0.5397
Ionization Energy (HSE, eV)	-4.871
Electron Affinity (HSE, eV)	-4.331
Effective Mass of Electron Max. (m₀)	7.125
Effective Mass of Electron Min. (m₀)	0.935
Effective Mass of Hole Max. (m₀)	14.139
Effective Mass of Hole Min. (m₀)	-0.528
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_Pd-PdTe2_P2_1^m.png

../_images/BAND_PDOS_Te-PdTe2_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-PdTe2_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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