Structural, electronic, and optical properties of three types Ca 3 N 2 from first-principles study

• Published in: Journal of molecular modeling Vol. 30; no. 1; p. 9
• Main Authors: Tan, Jia-Hao, Lin, Yong-Yi, Liu, Qi-Jun, Liu, Fu-Sheng, Liu, Zheng-Tang, Yang, Xue
• Format: Journal Article
• Language: English
• Published: Germany 13.12.2023
• Subjects: Electronic structure; Ca3N2; Optical properties

To find the potential value of Ca N in the field of optoelectronics, the physical properties of Ca N will be analyzed. It can be concluded from the electronic properties that the Ca-N bonds of α-Ca N are more stable than those of δ-Ca N and ε-Ca N . The dielectric function, reflectivity function, an...