Evaluation of the structural, electronic, optical, elastic, and mechanical properties of As2Se3

Tse，Geoffrey1,2

2022-03-01

10.1016/j.cocom.2021.e00633

Computational Condensed Matter   影响因子和分区

2352-2143

Theoretical material investigations based on density functional theory (DFT) has been a breakthrough since the last century. This research work has mainly focused on density functional theory (DFT) to inform a model that predicts the structural, electronic, optical, elastic, and vibrational properties, which can be well understood through the analysis of electronic bandgap, elastic coefficients, bulk-to-shear ratio, Poisson's ratio, absorption peak, and finally optical bandgap. The AsSe compound has an indirect bandgap, with a bandgap energy E of 1.778 eV. Also, the AsSe system is found to be stable, based on the stability criteria from the DFT-computed elastic coefficients. Finally, the Arsenic–Selenium compound alloy is determined to be brittle. The method we used in this study meets the requirements of reasonably high accuracy and low computational cost; and this finding suggests that AsSe can be used for slow light-based applications in single-mode 1.56 μm chalcogenide fibres.

Arsenic Density functional theory Elastic Electronic Optical Selenium

英语

第一 ; 通讯

2-s2.0-85121978124

Scopus

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

Tse，Geoffrey. Evaluation of the structural, electronic, optical, elastic, and mechanical properties of As2Se3[J]. Computational Condensed Matter,2022,30.

Tse，Geoffrey.(2022).Evaluation of the structural, electronic, optical, elastic, and mechanical properties of As2Se3.Computational Condensed Matter,30.

Tse，Geoffrey."Evaluation of the structural, electronic, optical, elastic, and mechanical properties of As2Se3".Computational Condensed Matter 30(2022).