Analysis of the Influence of Targeted Vacancies on the Properties of Na2S: Studies Using Density Functional Theory
Main Article Content
Abstract
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.
Article Details
This work is licensed under a Creative Commons Attribution 4.0 International License.
References
X. Liu, F. Liang, J. Cheng, X. Zhou, J. Wang, G. Fang, K. Shen, X. Meng, C. Huang, A.J. Ragauskas, Ind. Crops Prod. 208, 117790 (2024)
Q. Qing, L. Zhou, Q. Guo, M. Huang, Y. He, L. Wang, Y. Zhang, Bioresour. Technol. 218, 209 (2016)
E. Evelyn, A.O. Okewale, C.N. Owabor, Clean. Chem. Eng. 11, 100129 (2025)
X. Liao, Z. Hu, L. Ma, Q. Hao, S. Lu, Chem. Eng. J. 351, 280 (2018)
H.K. Porter, in: Organic Reactions, Wiley, 2011, p. 455
Ma. Patel, R.K. Giri, K. Mishra, J.J. Chaudhari, D.K. Kanchan, P.K. Singh, D. Kumar, J. Energy Storage 86, 111280 (2024)
Y. Yan, Y. Guo, H. Zheng, L. Qi, Y. Yang, Y. Miao, X. Shi, L. Zhang, C. Li, D. Song, J. Power Sour. 620, 235264 (2024)
S.H. Zyoud, A.H. Zyoud, Case Stud. Chem. Environ. Eng. 10, 100864 (2024)
A.P. Durajski, K.M. Gruszka, P. Niegodajew, Sci. Rep. 11, 18494 (2021)
K.M. Gruszka, A.P. Durajski, Surf. Sci. 709, 121836 (2021)
P.R. Bonneau, R.F. Jarvis, R.B. Kaner, Inorg. Chem. 31, 2127 (1992)
P. Giannozzi, O. Andreussi, T. Brumme et al., J. Phys. Condens. Matter 29, 465901 (2017)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)