TaI2O - P2/m

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1. Structure Summary

Last Updated

2022-12-09

Crystal Prototype

ABC2

Crystal System

Rectangular

Lattice Constant a (Å)

7.469

Lattice Constant b (Å)

3.871

Space Group

P2/m

Formation Energy (eV/f.u.)

-3.3863

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

31.812

1.100

0.000

yy

1.100

249.346

0.000

zz

0.000

0.000

10.438

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.031439

-0.000139

0.000000

yy

-0.000139

0.004011

0.000000

zz

0.000000

0.000000

0.095804

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TaI2O_P2^m.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

27.875

249.308

8.944

Shear Modulus (N/m)

10.438

27.989

2.681

Poisson’s Ratio

0.004

0.515

116.804

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

70.840

28.431

8.944

Shear Modulus (N/m)

40.089

15.205

2.681

3. Fundmental Electronic Properties

Band Character

Indirect

Band Gap (PBE, eV)

0.9653

Band Gap (HSE, eV)

1.8393

Ionization Energy (HSE, eV)

-5.654

Electron Affinity (HSE, eV)

-3.815

Effective Mass of Electron Max. (m0)

4.227

Effective Mass of Electron Min. (m0)

0.774

Effective Mass of Hole Max. (m0)

268.033

Effective Mass of Hole Min. (m0)

-27.848

Location of Valence Band Maximum

[0.000000, 0.000000]

Location of Conduction Band Minimum

[0.500000, 0.500000]

3.1 Global Band Structure (PBE)

../_images/3D_band-TaI2O_P2^m.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TaI2O_P2^m.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ta-TaI2O_P2^m.png ../_images/BAND_PDOS_I-TaI2O_P2^m.png ../_images/BAND_PDOS_O-TaI2O_P2^m.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TaI2O_P2^m.png

4. Optical Spectrums (HSE)

../_images/Optical-TaI2O_P2^m.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TaI2O_P2^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).

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