Analysis of the Influence of Targeted Vacancies on the Properties of Na2S: Studies Using Density Functional Theory |
| K.M. Gruszka
Faculty of Computer Science and Artificial Intelligence, Department of Computer Science, Czestochowa University of Technology, Dąbrowskiego 73, 42-201 Częstochowa, Poland |
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| In this work, the structural and electronic properties of bulk Na2S were studied using density functional theory as implemented in the Quantum ESPRESSO package. It was investigated how the material's atomic and electronic structure is affected by point defects in the form of vacancies. Possible configurations of vacancies were analyzed, as well as their influence on conductivity character and structural stability. The results suggest that specific vacancies can significantly modify the properties of Na2S, making this material a potential candidate for applications in modern electronic devices and energy storage. |
DOI:10.12693/APhysPolA.147.246 topics: density functional theory (DFT), defects, electronic properties |