Optical and Electronic Properties of SiTe_x(x=1,2) from First-Principles

Abstract

The optical and electronic properties of the {\alpha}-SiTe, {\beta}-SiTe, and RX-SiTe_2 are investigated. A detailed analysis of electronic properties is done using standard density functional theory (DFT) and hybrid functional (HSE06) methods. The optical dielectric properties are studied under three different methods: standard DFT, many-body Green's functions (GW), and Bethe-Salpeter equation (BSE). Our calculations show that the SiTe compounds possess extremely high static dielectric constants in their bulk forms ({\epsilon}_0({\bot}) = 68.58, {\epsilon}_0({\parallel}) = 127.29 for {\alpha}-SiTe, and {\epsilon}_0({\bot}) = 76.23, {\epsilon}_0({\parallel}) = 98.15 for {\beta}-SiTe). The frequency-dependent dielectric functions Im({\epsilon}) have very large values (>100) in the optical regime, which are among the highest of layered materials, suggesting them as excellent light absorbents in the corresponding frequencies. {\alpha}-SiTe exhibits a high degree of optical anisotropy as compared to the other two compounds, consistent with their structural configurations. A strong interlayer excitonic effect is observed in bulk RX-SiTe_2. In addition, an analysis of Raman intensity is also performed.