Abstract:Using the first-principles band-structure method, we have calculated the structural and electronic properties of zincblende TlAs, TlP, GaAs and GaP compounds and their new semiconductor Tl Ga 1− As P 1− quaternary alloys. Structural properties of these semiconductors are obtained with the Perdew and Wang local-density approximation. The lattice constants of Tl Ga 1− As, Tl Ga 1− P ternary and Tl Ga 1− As P 1− quaternary alloys were composed by Vegard's law. Our investigation on the effect of the doping (Thallium and Arsenic) on lattice constants and band gap shows a non-linear dependence for Tl Ga 1− As P 1− quaternary alloys. The band gap of Tl Ga 1− As P 1− , E ( ) concerned by the compositions and . To our awareness, there is no theoretical survey on Tl Ga 1− As P 1− quaternary alloys and needs experimental verification. 71.15.Mb,
PACS (2008):
Keywords:density functional theory • electronic structure of disordered solids • electron density of states and band structure of crystalline solids © Versita sp. z o.o.