RbLiSe - P4/nmm

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1. Structure Summary

Last Updated

2022-04-20

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

Cij (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

Sij (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

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

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)

../_images/3D_band-RbLiSe_P4^nmm.jpg

3.2 Band Structure and Density of States (PBE)

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

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)

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

4. Optical Spectrums (HSE)

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

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, R.-T. Wang, G. Tang, Y.-Y. Liang, Y. Kawazeo, J. Nara, W.-T. Geng, High-Throughput Computational Screening of Two-Dimensional Semiconductors, arXiv:1806.04285.

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