BiBrO - P4/nmm¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC
Crystal System	Square
Lattice Constant a (Å)	3.949
Lattice Constant b (Å)	3.949
Space Group	P4/nmm
Formation Energy (eV/f.u.)	-2.7049

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	85.092	34.877	0.000
yy	34.877	85.092	0.000
zz	0.000	0.000	38.151

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.014125	-0.005789	0.000000
yy	-0.005789	0.014125	0.000000
zz	0.000000	0.000000	0.026212

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	70.797	93.278	1.318
Shear Modulus (N/m)	25.107	38.151	1.520
Poisson’s Ratio	0.222	0.410	1.842

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	59.984	59.984	1.318
Shear Modulus (N/m)	31.629	30.285	1.520

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	2.4263
Band Gap (HSE, eV)	3.3577
Ionization Energy (HSE, eV)	-8.100
Electron Affinity (HSE, eV)	-4.742
Effective Mass of Electron Max. (m₀)	61.074
Effective Mass of Electron Min. (m₀)	-2.252
Effective Mass of Hole Max. (m₀)	1.027
Effective Mass of Hole Min. (m₀)	0.552
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_Bi-BiBrO_P4^nmm.png

../_images/BAND_PDOS_Br-BiBrO_P4^nmm.png

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

5. Phonon Spectrum and Density of States (PBE)¶

../_images/phonon_BAND_LDOS-BiBrO_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).

License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License unless another license is specially mentioned in each web page.