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The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga(Ef = 0.4111 eV) under As-rich conditions of Ga As nanowires, while on surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te–Ga–A and 3Te–Ga–D. Thus, the stability of the structure of the electronic structure and optical properties are discussed.
The first-principles calculations have been performed to determine the effects of Te doping to the structural, electronic, and optical properties of Ga As NWs. The calculated formation energies show that the single Te energetically prefers to substitute the core Ga (Ef = 0.4111 eV ) under As-rich conditions of Ga As nanowires, while on the surface, the single Te tends to substitute the surface As site. With increasing the Te concentration, the favorable substitution sites are 2Te-Ga-A and 3Te-Ga-D. , the stability of the structure of the electronic structure and optical properties are discussed.