PrIO - P4/nmm¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC
Crystal System	Square
Lattice Constant a (Å)	4.121
Lattice Constant b (Å)	4.121
Space Group	P4/nmm
Formation Energy (eV/f.u.)	-7.7697

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	83.341	12.428	0.000
yy	12.428	83.341	0.000
zz	0.000	0.000	44.009

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.012272	-0.001830	0.000000
yy	-0.001830	0.012272	0.000000
zz	0.000000	0.000000	0.022723

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	81.488	91.730	1.126
Shear Modulus (N/m)	35.456	44.009	1.241
Poisson’s Ratio	0.042	0.149	3.536

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	47.884	47.885	1.126
Shear Modulus (N/m)	39.733	39.273	1.241

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	3.5847
Band Gap (HSE, eV)	4.7288
Ionization Energy (HSE, eV)	-7.251
Electron Affinity (HSE, eV)	-2.522
Effective Mass of Electron Max. (m₀)	6.677
Effective Mass of Electron Min. (m₀)	0.217
Effective Mass of Hole Max. (m₀)	3.389
Effective Mass of Hole Min. (m₀)	1.508
Location of Valence Band Maximum	[0.333333, 0.333333]
Location of Conduction Band Minimum	[0.333333, 0.333333]

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-PrIO_P4^nmm.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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