Monolayer TiNI with Anisotropic Optical and Mechanical Properties

Abstract

Anisotropic monolayer materials have always been investigated by physical researchers. In this paper, we report a stable two-dimensional TiNI monolayer with anisotropic mechanical, optical, and electrical conduction properties. By combining the methods of non-equilibrium Green’s function and density function theory, we obtain two-dimensional TiNI materials with mechanical, optical, and electronic transport properties that depend on the lattice orientation. In addition, the maximum Young’s modulus of the single-layer TiNI can reach 160 N/m2. The calculate result of electrical transport properties also indicates the anisotropic electron transport performance of TiNI monolayer. Moreover, the electron transport intensity along the direction b is about six times the conduction intensity along the direction a. The anisotropic mechanical and optical properties, as well as the tunable band gap and special electron transport characteristics, enable a promising future for monolayer TiNI materials in nano-optoelectronics.

Keywords

• first-principles calculation
• two-dimensional materials
• electron transport properties
• optical properties