Adsorption of toxic gas molecules on two dimensional materials

Within the scope of this thesis, the stable phases of two dimensional (2D) Janus materials and the adsorption behavior of small toxic gas molecules on these materials have been investigated. While the 1T phase was found to be stable for SnSSe Janus material, the 2H phase was found to be stable for other Janus Group III Al2XY (X≠Y and X, Y = S, Se and Te) and B2XY (X≠Y and X, Y = S, Se and Te) materials. CO, NO, NO2, NH3, and O2 gas molecules have been adsorbed on both surfaces of 2D Janus materials in different adsorption configurations. The adsorption energies and heights have been calculated to examine the adsorption properties of the materials. Additionally, characterizations such as spin-polarized electronic band structure, density of states, charge density, and Bader analysis have been performed. As a result of this study, the findings obtained for each 2D Janus material have been presented in detail.