First-Principles Study of Potential Transparent Conductive Materials in MXN2 (M = Be, Mg, Ca, Sr, Ba; X = C, Si) Compounds

• Published in: Journal of physical chemistry. C Vol. 127; no. 49; pp. 23852 - 23861
• Main Authors: Li, Wen-Guang, Lu, Yan-Jun, Luo, Rui-Bing, Mu, Zhuo, Liu, Wen-Ting, Liu, Zheng-Tang, Liu, Qi-Jun
• Format: Journal Article
• Language: English
• Published: American Chemical Society 14.12.2023
• Subjects: C: Physical Properties of Materials and Interfaces
• ISSN: 1932-7447; 1932-7455
• DOI: 10.1021/acs.jpcc.3c05572

Finding excellent p-type transparent conductive materials is an important step in expanding the application prospects of transparent conductive materials. Based on the first-principles calculation of density functional theory, the structure and electronic and optical properties of the MXN2 (M = Be, Mg, Ca, Sr, Ba; X = C, Si) system are studied in detail. The calculation results show that the crystal cell parameters of the studied compounds are in good agreement with the research results of others, both of which are semiconductors with broad band gaps and high transparency in the visible light range. To preliminarily evaluate the p-type conductivity of the selected compounds, this paper studies them based on three criteria: branch point energy, band edge position, and ionization energy. The results indicate that CaSiN2, SrSiN2, and BaSiN2 are promising p-type transparent conductive materials.