First-principles calculations of structural, electronic and optical properties of CdSx Se1-x alloys
LI Chun-ran
TONG Lei
YAN Shi
SHI Li-bin
Abstract：The electronic structure, electronic and optical properties of CdSx Se1 -x alloys were studied using the first-principles calculations based on the density functional theory ( DFT) .Electronic structure, density of states and energy bandgap for CdSx Se1-x were estimated in the range 0≤x≤1.It is observed that the direct bandgap Eg of CdSx Se1-x decreases with the increase of Se content.Furthermore, results for complex dielectric constants and absorption coefficients were also described.All optical characteristic curves of CdSx Se1-x slightly shift to low energy with the increase of Se content.
Keywords：CdSx Se1-xfirst principleselectronic structureoptical properties
Publication Date：2014-01-01
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：6( 330-335 )