화학공학소재연구정보센터
Solar Energy, Vol.84, No.12, 1979-1984, 2010
An ab initio study of the electronic structure and optical properties of CdS1-xTex alloys
The structural, electronic and optical properties of cubic CdS1-xTex alloys, with Te-concentrations varying from 0% up to 100% are investigated The calculations are based on the total-energy calculations using the full potential-linearized augmented plane wave (FP-LAPW) method, The exchange and correlation potential is treated by the generalized-gradient approximation (GGA) for the total-energy calculations, while for electronic properties in addition to that the Engel-Vosko (EV-GGA) formalism was also applied The ground state properties for all Te-concentrations are presented The optical dielectric constant is also determined for both the binary and their related ternary alloys (C) 2010 Elsevier Ltd All rights reserved