Optical properties of Ga-doped silicene and as-doped silicene: First principle calculations

The emergence of two dimensional materials was triggered by the discovery of graphene, carbon atoms with honey comb structure. Silicene, the silicon analogue of graphene, is expected to be more compatible with electronic industries, which are currently still dominated by silicon. In order to be more flexible in application, functionalization of silicene is necessary. Ga atoms from group III and As atoms from group V of the periodic table may play the roles of donor and acceptor dopant on silicene which consists of Si atoms from group IV. We have performed density functional theory calculations with a generalized gradient approximation to investigate the effects of a Ga atom and an Al atom on the optical properties of silicene. Optical properties investigated include refraction, reflection, and absorption. Doping of gallium, arsenic, and gallium arsenic decrease the value of the linear optical properties.