سنة النشر

2025

العنوان

Changes in the Electronic Structure of a Wurtzite Solid Solution Mn:ZnSeS Caused by Vacancies of Sulfur Atoms; [Зміни електронної структури вюрцитного твердого розчину Mn:ZnSeS, зумовлені вакансіями атомів сірки]

الخلاصة

The first stage of this work is the study of changes in the electronic structure of the ZnSeS solid solution due to the influence of the Mn impurity, which replaces the Zn atom. The second stage of the work is devoted to determining the changes in the electronic structure parameters of this material caused by the combined influence of the Mn impurity and the sulfur atom vacancy. The electronic structure of both materials was calculated within the DFT framework using the hybrid exchange-correlation functional PBE0. The structure of the solid solution was determined in two stages. In the first step, the unit cell parameters were optimized, and in the second one, the relaxation of the lattice parameters was performed, including repeated optimization of the internal coordinates of the atoms. All calculations were performed for the relaxed structural parameters. After the introduction of the Mn substitution impurity, the electronic energy spectra and densities of electronic states (DOS) were obtained. Significant changes in the electronic structure parameters due to the manganese impurity were revealed. It was found that the doped solid solution Mn:ZnSeS is a semiconductor for both electron spin polarizations. A significant decrease in the band gap was found, caused by a combined action of two point defects – a manganese impurity and a sulfur atom vacancy. © 2025 The Author(s). Journal of Nano- and Electronic Physics published by Sumy State University. This article is distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license.