Vanadium impurity effects on optical properties of Ti3N2 mono-layer: An ab-initio study

The present work is investigated the effect of vanadium impurity on electronic and optical properties of Ti3N2 monolayer by using density function theory (DFT) implemented in Wien2k code. In order to study optical properties in two polarization directions of photons, namely E||x and E||z, dielectric function, absorption coefficient, optical conductivity, refraction index, extinction index, reflectivity, and energy loss function of Ti3N2 and Ti3N2-V monolayer have been evaluated within GGA (PBE) approximation. Although, Ti3N2 monolayer is a good infrared reflector and can be used as an infrared mirror, introducing V atom in the infrared area will decrease optical conductivity because optical conductivity of a pure form of a material is higher than its doped form. Keywords: Dielectric function, Optical conductivity, DFT, Ti3N2: V mono-laye

Tuning the electronic and optical properties of Co2TiGe Heuslerene by selecting Ge- or Ti- termination structure

In this work, the Ge- and Ti-termination monolayers of Co2TiGe were investigated by density functional theory. The phonon dispersion curves of these monolayers revealed their dynamical stability. The calculated spin-resolved density of states and band structure of the monolayers confirmed the asymmetrical pattern of spin-up and spin-down showing the magnetic as well as the half-metallic characters of these monolayers. The calculated optical properties of the Ge- and Ti-termination monolayers of Co2TiGe by the Bethe-Salpeter equation showed the absorption of Ge-termination in the visible region of the electromagnetic spectrum which was extended to the UV region in the Ti-termination monolayer