SnO - P4/nmm¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	AB
Crystal System	Square
Lattice Constant a (Å)	3.818
Lattice Constant b (Å)	3.818
Space Group	P4/nmm
Formation Energy (eV/f.u.)	-2.5952

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	48.140	38.957	0.000
yy	38.957	48.140	0.000
zz	0.000	0.000	38.959

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.060189	-0.048708	0.000000
yy	-0.048708	0.060189	0.000000
zz	0.000000	0.000000	0.025668

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	16.614	82.252	4.951
Shear Modulus (N/m)	4.591	38.959	8.485
Poisson’s Ratio	0.056	0.809	14.548

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	43.549	43.548	4.951
Shear Modulus (N/m)	21.775	8.215	8.485

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	3.0241
Band Gap (HSE, eV)	3.9502
Ionization Energy (HSE, eV)	-5.997
Electron Affinity (HSE, eV)	-2.047
Effective Mass of Electron Max. (m₀)	5.998
Effective Mass of Electron Min. (m₀)	0.048
Effective Mass of Hole Max. (m₀)	18.770
Effective Mass of Hole Min. (m₀)	1.556
Location of Valence Band Maximum	[0.176471, 0.176471]
Location of Conduction Band Minimum	[0.382353, 0.382353]

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-SnO_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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