TiBrN - Pmmn

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1. Structure Summary

Last Updated

2022-04-20

Crystal Prototype

ABC

Crystal System

Rectangular

Lattice Constant a (Å)

3.376

Lattice Constant b (Å)

3.957

Space Group

Pmmn

Formation Energy (eV/f.u.)

-3.7374

2. Mechanical Properties (PBE)

2.1 Stiffness Tensors

Cij (N/m)

xx

yy

zz

xx

147.342

36.524

0.000

yy

36.524

145.173

0.000

zz

0.000

0.000

65.989

2.2 Compliance Tensors

Sij (m/N)

xx

yy

zz

xx

0.007238

-0.001821

0.000000

yy

-0.001821

0.007347

0.000000

zz

0.000000

0.000000

0.015154

2.3 Orientation-Dependent Mechanical Properties

../_images/ELASTIC-TiBrN_Pmmn.png

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

136.119

153.298

1.126

Shear Modulus (N/m)

54.864

65.989

1.203

Poisson’s Ratio

0.161

0.252

1.559

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal

Mechanical Properties

Min

Max

Anisotropy

Young’s Modulus (N/m)

91.391

91.385

1.126

Shear Modulus (N/m)

60.428

59.914

1.203

3. Fundmental Electronic Properties

Band Character

Direct

Band Gap (PBE, eV)

0.5764

Band Gap (HSE, eV)

1.5669

Ionization Energy (HSE, eV)

-7.043

Electron Affinity (HSE, eV)

-5.476

Effective Mass of Electron Max. (m0)

0.330

Effective Mass of Electron Min. (m0)

0.212

Effective Mass of Hole Max. (m0)

0.333

Effective Mass of Hole Min. (m0)

0.201

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-TiBrN_Pmmn.jpg

3.2 Band Structure and Density of States (PBE)

../_images/BAND_LDOS-TiBrN_Pmmn.png

3.3 Projected Band Structure and Density of States (PBE)

../_images/BAND_PDOS_Ti-TiBrN_Pmmn.png ../_images/BAND_PDOS_Br-TiBrN_Pmmn.png ../_images/BAND_PDOS_N-TiBrN_Pmmn.png

3.4 Orientation-Dependent effective Masses (PBE)

../_images/EMC-TiBrN_Pmmn.png

4. Optical Spectrums (HSE)

../_images/Optical-TiBrN_Pmmn.png

5. Phonon Spectrum and Density of States (PBE)

../_images/phonon_BAND_LDOS-TiBrN_Pmmn.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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