KTlO - P2

Retrun to Menu

1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

6.249

Lattice Constant b (Å)

3.805

Space Group

P2

Formation Energy (eV/f.u.)

-2.2903

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

28.527

5.922

0.000

yy

5.922

24.806

0.000

zz

0.000

0.000

10.058

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.036882

-0.008805

0.000000

yy

-0.008805

0.042415

0.000000

zz

0.000000

0.000000

0.099423

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-KTlO_P2_1^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

23.577

27.113

1.150

Shear Modulus (N/m)

10.058

10.319

1.026

Poisson’s Ratio

0.208

0.240

1.156

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

16.294

16.211

1.150

Shear Modulus (N/m)

10.215

10.187

1.026

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

1.5018

Band Gap (HSE, eV)

2.3097

Ionization Energy (HSE, eV)

-3.999

Electron Affinity (HSE, eV)

-1.690

Effective Mass of Electron Max. (m0)

23.571

Effective Mass of Electron Min. (m0)

0.122

Effective Mass of Hole Max. (m0)

2.519

Effective Mass of Hole Min. (m0)

2.103

Location of Valence Band Maximum

[0.500000, 0.500000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-KTlO_P2_1^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-KTlO_P2_1^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_K-KTlO_P2_1^m.png ../_images/BAND_PDOS_Tl-KTlO_P2_1^m.png ../_images/BAND_PDOS_O-KTlO_P2_1^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-KTlO_P2_1^m.png

4. Optical Spectrums (HSE)

../_images/Optical-KTlO_P2_1^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-KTlO_P2_1^m.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.

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.