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A first-principles study has been performed to calculate the electronic and optical properties of the SbxSn1xO system.The simulations are based upon the method of generalized gradient approximations with the Perdew-Burke-Ernzerhof form in the framework of density functional theory.The supercell structure shows a trend from expanding to shrinking with the increasing Sb concentration.The increasing Sb concentration induces the band gap narrowing.Optical transition has shifted to the low energy range with increasing Sb concentration.Other important optical constants such as the dielectric function,reflectivity,refractive index,and electron energy loss function for Sb-doped SnO2 are discussed.The optical absorption edge of SnO2 doped with Sb also shows a redshift. 相似文献
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Electronic structure and optical properties of the zinc-blende InxGa1 - xNyAs1-y system are calculated from the first-principles. Some relative simulations are performed using CA-PZ form of local density approximation in the framework of density functional theory. The supercell of intrinsic GaAs is calculated and optimized by using different methods, and the LDA-CA-PZ gives the most stable structure. The band gap of InxGa1 - xAs tends to decrease with the increasing In concentration. For the case of In0.0625Ga0.9375NyAs1 -y, the band gap will show slight difference when N concentration is larger than 18.75%. The optical transition of In dopant in GaAs exhibits a red shift, while it is a blue shift for the N dopant in InGaAs. Besides, dielectric function, reflectivity, refractive index and loss function in different doping model of InxGa1 - xNyAs1 - y are also discussed. 相似文献
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