YIO - P4/nmm¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC
Crystal System	Square
Lattice Constant a (Å)	3.939
Lattice Constant b (Å)	3.939
Space Group	P4/nmm
Formation Energy (eV/f.u.)	-8.2393

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	116.805	19.671	0.000
yy	19.671	116.805	0.000
zz	0.000	0.000	41.926

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.008811	-0.001484	0.000000
yy	-0.001484	0.008811	0.000000
zz	0.000000	0.000000	0.023852

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	103.880	113.492	1.093
Shear Modulus (N/m)	41.926	48.567	1.158
Poisson’s Ratio	0.168	0.239	1.418

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	68.238	68.238	1.093
Shear Modulus (N/m)	45.247	45.003	1.158

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	3.4117
Band Gap (HSE, eV)	4.4834
Ionization Energy (HSE, eV)	-6.889
Electron Affinity (HSE, eV)	-2.463
Effective Mass of Electron Max. (m₀)	5.709
Effective Mass of Electron Min. (m₀)	0.177
Effective Mass of Hole Max. (m₀)	6.004
Effective Mass of Hole Min. (m₀)	2.501
Location of Valence Band Maximum	[0.437500, 0.437500]
Location of Conduction Band Minimum	[0.406250, 0.406250]

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)¶

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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