Optical properties of cubic Ti3N4, Zr3N4, and Hf3N4

Abstract

A systematic theoretical study is presented for the electronic, mechanical, and optical properties of cubic Ti3N4, Zr3N4, and Hf3N4 with the Th3P4 structure in the framework of density functional theory. The calculated band structures of Ti3N4, Zr3N4, and Hf3N4 show the indirect band gaps of 0.268, 0.909, and 1.00eV, respectively. Furthermore, the optical properties for all three materials were calculated and analyzed in detail. The calculated results are well consistent with available experimental data. Also, it is shown that all these materials have relatively large static dielectric constants at zero frequency, rendering them potential applications in microelectronic devices.