☆ 4.4 Article

Theoretical study of mechanical, thermal and optical properties of a newly predicted tetragonal NaGaS2

SOLID STATE COMMUNICATIONS (2020)

Journal

SOLID STATE COMMUNICATIONS

Volume 312, Issue -, Pages -

Publisher

PERGAMON-ELSEVIER SCIENCE LTD

DOI: 10.1016/j.ssc.2020.113872

Keywords

Tetragonal NaGaS2; DFT; Wide band gap; Optoelectronic materials

Categories

Physics, Condensed Matter

Funding

[ZRCPY201915]

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Abstract

The mechanical, thermal and optical properties of newly predicted tetragonal NaGaS2 are reported by first-principle DFT calculations. In order to prove the reliability of the calculation method, we also calculated these properties of AgGaS2. The obtained values of AgGaS2 are in good accord with the existing experimental and theoretical data. The analysis of the elastic constants and modulus, anisotropy factors and the linear compressibilities indicates NaGaS2 crystal, having the stable mechanical structure, are the anisotropic material, and its ability to resist the compression is stronger than the shape change. The calculation of thermal property reflects a fact that NaGaS2 is a dynamically stable material, which is more suitable to be used as thermal insulating materials. Furthermore, the study on electronic structures and optical property shows that NaGaS2 is a wide band gap semiconductor material, and it is a promising candidate for optoelectronic materials in the ultraviolet energy region.

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