BaBrCl - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC
Crystal System	Rectangular
Lattice Constant a (Å)	4.895
Lattice Constant b (Å)	8.483
Space Group	P2
Formation Energy (eV/f.u.)	-3.8071

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	8.689	2.130	0.000
yy	2.130	8.533	0.000
zz	0.000	0.000	3.285

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.122589	-0.030601	0.000000
yy	-0.030601	0.124831	0.000000
zz	0.000000	0.000000	0.304414

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	8.011	8.173	1.020
Shear Modulus (N/m)	3.240	3.285	1.014
Poisson’s Ratio	0.241	0.250	1.037

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	5.370	5.370	1.020
Shear Modulus (N/m)	3.263	3.262	1.014

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	5.0750
Band Gap (HSE, eV)	6.2448
Ionization Energy (HSE, eV)	-8.144
Electron Affinity (HSE, eV)	-1.899
Effective Mass of Electron Max. (m₀)	2.592
Effective Mass of Electron Min. (m₀)	0.223
Effective Mass of Hole Max. (m₀)	4.237
Effective Mass of Hole Min. (m₀)	2.131
Location of Valence Band Maximum	[0.153846, 0.153846]
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_Ba-BaBrCl_P2_1^m.png

../_images/BAND_PDOS_Br-BaBrCl_P2_1^m.png

../_images/BAND_PDOS_Cl-BaBrCl_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-BaBrCl_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¶

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.