Optical response, lithiation and charge transfer in Sn-based 211 MAX phases with electron localization function

In this study, optical response, lithiation and charge transfer in existing M 2 SnC MAX phases with electron localization function (ELF) were investigated for the first time using density functional theory (DFT). Calculations show that non-zero value of ? 1 (0) is an indication large availability free carriers these metallic systems. High reflection light at low frequencies indicates high conductivity absorption power studied materials. visible region, average reflectivity more than 40%, making them potential coating materials reducing solar heating greater possibility Nb SnC. are optically anisotropic. The static coefficient represents universal hexagonal phases. Plasma frequency found to be slightly larger ?001? polarization. Lithium (Li) incorporation into formation energy required Li Lu low, therefore, it should suitable use as anode battery. chemical bonds (M – X) between transition metal ions carbon expected strong localized predicted from ELF maps. Sn) A-group element Sn less spread out, possibly pointing a weaker bond. magnitude Bader charges significantly compared Mulliken Hirshfeld charges. According analysis, maximum occurs Hf minimum V