SbSeI - Pmn2

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.877

Lattice Constant b (Å)

7.866

Space Group

Pmn2

Formation Energy (eV/f.u.)

0.2696

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

50.735

1.832

0.000

yy

1.832

0.845

0.000

zz

0.000

0.000

1.067

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.021384

-0.046362

0.000000

yy

-0.046362

1.283948

0.000000

zz

0.000000

0.000000

0.937207

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-SbSeI_Pmn2_1.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

0.779

46.763

60.041

Shear Modulus (N/m)

0.715

1.067

1.492

Poisson’s Ratio

-0.166

2.168

-13.043

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

13.811

0.825

60.041

Shear Modulus (N/m)

6.523

0.856

1.492

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

1.1111

Band Gap (HSE, eV)

1.8215

Ionization Energy (HSE, eV)

-6.435

Electron Affinity (HSE, eV)

-4.614

Effective Mass of Electron Max. (m0)

0.473

Effective Mass of Electron Min. (m0)

0.157

Effective Mass of Hole Max. (m0)

2.521

Effective Mass of Hole Min. (m0)

0.274

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-SbSeI_Pmn2_1.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-SbSeI_Pmn2_1.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Sb-SbSeI_Pmn2_1.png ../_images/BAND_PDOS_Se-SbSeI_Pmn2_1.png ../_images/BAND_PDOS_I-SbSeI_Pmn2_1.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-SbSeI_Pmn2_1.png

4. Optical Spectrums (HSE)

../_images/Optical-SbSeI_Pmn2_1.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-SbSeI_Pmn2_1.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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