The Influence of Negative Stress on the Electronic Structure and Optical Properties of SnS2

Longqin Wu

doi:10.6919/ICJE.202512_11(12).0014

Authors

Longqin Wu

DOI:

https://doi.org/10.6919/ICJE.202512_11(12).0014

Keywords:

SnS2; Stress; Electronic Structure; Optical Properties; First Principle.

Abstract

With the rapid development of today's society, traditional materials no longer meet the development needs of China's optoelectronic and semiconductor materials. This article fully analyzes the optoelectronic properties of SnS₂ under negative stress through first principles and molecular dynamics theory, and deeply explores the influence of SnS₂ of optical properties under negative stress. The paper adopts first principles as the main research method to investigate the changes and effects of electronic structure and optical properties of SnS₂ before and after applying negative stress. Research has shown that negative stress has a significant improvement effect on the optical properties of SnS₂. Under negative stress, the band gap of the band structure generally decreases, and there is no band gap at -25 GPa; The total density of states and partial density of states decrease with the decrease of stress, and the electron density and maximum peak also decrease, but both are higher than those at 0 GPa; The reflectivity fluctuates and decreases with the decrease of stress; The absorption rate only increases at -10 GPa and shows a decreasing trend under other stresses; The refractive index shows a trend of first decreasing and then increasing, reaching a maximum value of 6.11 under the stress of -25 GPa; The ability loss function fluctuates and increases with the change of stress, with a maximum energy loss of 11.92 at -10 GPa.

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