Intercalation of Li atom/ion into pristine silicon nanotube: A first principle study

We investigates the electronic structure and optical properties of Li atom/ion intercalated armchair (6, 6) SiNT. A semiconductor to metallic transition was found for Li atom intercalation, while the band gap reduces considerably in case of Li ion intercalation. A large value of reflection and absorption has been observed for metallic and semiconducting systems. In case of atom intercalation, the system under study shows reflectivity in the infrared (IR) region and behaves as non-absorbing transparent conductors in the visible region.We investigates the electronic structure and optical properties of Li atom/ion intercalated armchair (6, 6) SiNT. A semiconductor to metallic transition was found for Li atom intercalation, while the band gap reduces considerably in case of Li ion intercalation. A large value of reflection and absorption has been observed for metallic and semiconducting systems. In case of atom intercalation, the system under study shows reflectivity in the infrared (IR) region and behaves as non-absorbing transparent conductors in the visible region.