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
• ISSN: 0948-5023

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, and absorption function of three types of Ca N were accurately calculated, and it was concluded that α-Ca N , δ-Ca3N , and ε-Ca N have greater transmittance for visible light and exhibit optical transparency in the near-infrared frequency domain. Combined with the high hardness, strong bonding, high melting point, and wear resistance of Ca N , Ca3N can be used as a new generation of window heat-resistant materials. The α-Ca N , δ-Ca N , and ε-Ca N are indirect, direct, and indirect narrow bandgap compounds, respectively, that is, δ-Ca N is more suitable for luminescent materials than α-Ca N and ε-Ca N . α-Ca N and δ-Ca N have high reflective properties in the ultraviolet region and can be used as UV protective coatings. All three Ca N materials can be used industrially to synthesize photovoltaic devices that operate in the ultraviolet region. Based on the first-principles of density functional theory calculations, the structures, electronic properties, and optical properties of α- , δ-Ca N , and ε-Ca N were calculated. The calculation results show that although the α-Ca N , δ-Ca N , and ε-Ca N have similar electronic structures, some phases have better properties in some aspects.