RbLiSe - P4/nmm¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	ABC
Crystal System	Square
Lattice Constant a (Å)	4.537
Lattice Constant b (Å)	4.537
Space Group	P4/nmm
Formation Energy (eV/f.u.)	-3.0454

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	39.183	1.867	0.000
yy	1.867	39.183	0.000
zz	0.000	0.000	22.338

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.025579	-0.001219	0.000000
yy	-0.001219	0.025579	0.000000
zz	0.000000	0.000000	0.044767

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	39.094	42.786	1.094
Shear Modulus (N/m)	18.658	22.338	1.197
Poisson’s Ratio	-0.042	0.048	-1.127

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	20.525	20.525	1.094
Shear Modulus (N/m)	20.498	20.333	1.197

3. Fundmental Electronic Properties¶

Band Character	Direct
Band Gap (PBE, eV)	1.6846
Band Gap (HSE, eV)	2.0686
Ionization Energy (HSE, eV)	-2.771
Electron Affinity (HSE, eV)	-0.702
Effective Mass of Electron Max. (m₀)	0.624
Effective Mass of Electron Min. (m₀)	0.619
Effective Mass of Hole Max. (m₀)	1.562
Effective Mass of Hole Min. (m₀)	1.150
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_Rb-RbLiSe_P4^nmm.png

../_images/BAND_PDOS_Li-RbLiSe_P4^nmm.png

../_images/BAND_PDOS_Se-RbLiSe_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-RbLiSe_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¶

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