Rb2Pd3S4 - P6/mmm¶

1. Structure Summary¶

Last Updated	2022-12-09
Crystal Prototype	A2B3C4
Crystal System	Rectangular
Lattice Constant a (Å)	6.179
Lattice Constant b (Å)	10.701
Space Group	P6/mmm
Formation Energy (eV/f.u.)	-6.2853

2. Mechanical Properties (PBE)¶

2.1 Stiffness Tensors¶

C_ij (N/m)	xx	yy	zz
xx	42.720	19.101	0.000
yy	19.101	42.720	0.000
zz	0.000	0.000	11.810

2.2 Compliance Tensors¶

S_ij (m/N)	xx	yy	zz
xx	0.029257	-0.013082	0.000000
yy	-0.013082	0.029257	0.000000
zz	0.000000	0.000000	0.084674

2.3 Orientation-Dependent Mechanical Properties¶

2.4 Anisotropic Mechanical Properties Of 2D Singlecrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	34.180	34.181	1.000
Shear Modulus (N/m)	11.809	11.810	1.000
Poisson’s Ratio	0.447	0.447	1.000

2.5 Anisotropic Mechanical Properties Of 2D Polycrystal¶

Mechanical Properties	Min	Max	Anisotropy
Young’s Modulus (N/m)	30.910	30.910	1.000
Shear Modulus (N/m)	11.810	11.810	1.000

3. Fundmental Electronic Properties¶

Band Character	Indirect
Band Gap (PBE, eV)	1.4436
Band Gap (HSE, eV)	2.4345
Ionization Energy (HSE, eV)	-4.593
Electron Affinity (HSE, eV)	-2.159
Effective Mass of Electron Max. (m₀)	0.522
Effective Mass of Electron Min. (m₀)	0.515
Effective Mass of Hole Max. (m₀)	218.053
Effective Mass of Hole Min. (m₀)	-10.453
Location of Valence Band Maximum	[0.250000, 0.250000]
Location of Conduction Band Minimum	[0.250000, 0.250000]

3.1 Global Band Structure (PBE)¶

3.2 Band Structure and Density of States (PBE)¶

../_images/BAND_LDOS-Rb2Pd3S4_P6^mmm.png

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

../_images/BAND_PDOS_Pd-Rb2Pd3S4_P6^mmm.png

../_images/BAND_PDOS_Rb-Rb2Pd3S4_P6^mmm.png

../_images/BAND_PDOS_S-Rb2Pd3S4_P6^mmm.png

3.4 Orientation-Dependent effective Masses (PBE)¶

4. Optical Spectrums (HSE)¶

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

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).

License¶

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