Evaluation of the structural, electronic, optical, and mechanical properties of Sb2Se3 using density functional theory

Tse, Geoffrey1,2,3

2023

10.1142/S0217979223502235

INTERNATIONAL JOURNAL OF MODERN PHYSICS B   Impact Factor & Quartile

0217-9792

1793-6578

This work investigates the effect of band structure, optical spectra, computed elastic coefficients, Bulk-to-Shear modulus ratio, Young's modulus and Poisson's ratio in metal selenide compounds and their influence on electronic, optical, and elastic properties of bulk crystals using density functional theory (DFT). By studying the structural and geometrical parameters, we show that the V-VI group compound has a direct bandgap of 0.887eV and the band structure can be explained by a partial density of states (PDOS) plot. By using Pugh's formation, the bulk-to-shear ratio can be significant in precisely determining the ductility of a material. Poisson's ratio can provide information to examine whether the lattice crystal is ionic or covalent. Our elastic data show that the orthorhombic system is found to be unstable. The optical spectra (high absorption coefficient of 1.78x10(5)cm(-1), dielectric coefficient of 8.61 and reflective index of 2.93) of our current work would be beneficial to explore the applications of optoelectronic devices, especially in light-harvesting materials, covering the UV region. Our findings advance the knowledge of the structural, electronic, optical, vibrational, and mechanical properties of Sb2Se3, the key to their use, and explained the potential applications in photovoltaics perspectives.

Sb2Se3 DFT electronic optical mechanical

SCI

English

First ; Corresponding

Shenzhen Hong Kong cooperation zone for technology and innovation[HZQB-KCZYB 2020050]

Physics

Physics, Applied ; Physics, Condensed Matter ; Physics, Mathematical

WOS:000923579400001

WORLD SCIENTIFIC PUBL CO PTE LTD

PHYSICS

Web of Science

1.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn SIQSE, Shenzhen, Peoples R China
2.Int Quantum Acad SIQA, Futian Dist, Shenzhen, Peoples R China
3.Hefei Natl Lab, Shenzhen Branch, Futian Dist, Shenzhen, Peoples R China

Tse, Geoffrey. Evaluation of the structural, electronic, optical, and mechanical properties of Sb2Se3 using density functional theory[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B,2023.

Tse, Geoffrey.(2023).Evaluation of the structural, electronic, optical, and mechanical properties of Sb2Se3 using density functional theory.INTERNATIONAL JOURNAL OF MODERN PHYSICS B.

Tse, Geoffrey."Evaluation of the structural, electronic, optical, and mechanical properties of Sb2Se3 using density functional theory".INTERNATIONAL JOURNAL OF MODERN PHYSICS B (2023).