TiS3 - P2¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	AB3
Crystal System	Rectangular
Lattice Constant a (Å)	5.006
Lattice Constant b (Å)	3.406
Space Group	P2
Formation Energy (eV/f.u.)	-3.8516

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	87.670	14.147	0.000
yy	14.147	136.960	0.000
zz	0.000	0.000	25.156

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.011600	-0.001198	0.000000
yy	-0.001198	0.007425	0.000000
zz	0.000000	0.000000	0.039752

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	69.770	134.677	1.930
Shear Modulus (N/m)	25.156	46.683	1.856
Poisson’s Ratio	0.103	0.415	4.019

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	63.231	60.137	1.930
Shear Modulus (N/m)	37.120	32.694	1.856

3. Fundmental Electronic Properties¶

Band Character	Direct
Band Gap (PBE, eV)	0.2787
Band Gap (HSE, eV)	1.1540
Ionization Energy (HSE, eV)	-5.874
Electron Affinity (HSE, eV)	-4.719
Effective Mass of Electron Max. (m₀)	1.466
Effective Mass of Electron Min. (m₀)	0.400
Effective Mass of Hole Max. (m₀)	1.025
Effective Mass of Hole Min. (m₀)	0.322
Location of Valence Band Maximum	[0.000000, 0.000000]
Location of Conduction Band Minimum	[0.000000, 0.000000]

3.1 Global Band Structure (PBE)¶

3.2 Band Structure and Density of States (PBE)¶

3.3 Projected Band Structure and Density of States (PBE)¶

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

5. Phonon Spectrum and Density of States (PBE)¶

../_images/phonon_BAND_LDOS-TiS3_P2_1^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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