Density functional theory: The evaluation of structural, electronic, optical, and mechanical properties of WO3

Tse，Geoffrey1,2

2022-12-01

10.1016/j.cocom.2022.e00752

Computational Condensed Matter   影响因子和分区

2352-2143

2352-2143

A transition metal oxide semiconductor WO has an indirect bandgap, and this bandgap energy is significantly improved by non-hybrid functional, especially in PBE0. The electronic bandgap calculated is in good agreement with the experimental value. Our partial density of state (PDOS) analysis accurately describes the electronic structure of the material: the conduction band is made of W–O antibonding states and the valence band mainly contributes to the O nonbonding orbitals. A high absorption coefficient of > 10 cm and 70% of the light being reflected have been reported in this work. We also carried out our investigation on elastic and mechanical properties, and we found that our WO is determined to be brittle and ionic covalent. Our work here is dedicated to obtaining a self-consistent interpretation and prediction of the structural, electronic, optical, and mechanical properties of a transition-metal oxide compound.

ab. initio DFT Electronic Mechanical Optical WO3

ESCI

英语

第一 ; 通讯

Shenzhen Hong -Kong Cooperation Zone for Technology and Innovation[HZQB-KCZYB 2020050]

Physics

Physics, Condensed Matter

WOS:000890749300001

ELSEVIER

2-s2.0-85139737494

Scopus

1.Shenzhen Institute for Quantum Science and Engineering (SIQSE),Southern University of Science and Technology,Shenzhen,Guangdong,China
2.International Quantum Academy (SIQA)and Shenzhen Branch,Hefei National Laboratory,Shenzhen,Futian District,China

Tse，Geoffrey. Density functional theory: The evaluation of structural, electronic, optical, and mechanical properties of WO3[J]. Computational Condensed Matter,2022,33.

Tse，Geoffrey.(2022).Density functional theory: The evaluation of structural, electronic, optical, and mechanical properties of WO3.Computational Condensed Matter,33.

Tse，Geoffrey."Density functional theory: The evaluation of structural, electronic, optical, and mechanical properties of WO3".Computational Condensed Matter 33(2022).