CAJ | 학술논문

用密度泛函理论究了闪锌矿型三元合金体系CdSx Se1－x的晶体结构、电子结构和光学性质。计算了组分参数在0≤x≤1范围内CdSx Se1－x的电子结构、态密度和带隙，计算结果表明CdSx Se1－x为直接带隙半导体材料，其带隙随Se含量的增加而减小。分析了CdSx Se1－x的复介电函数和吸收系数等光学性质随光子能量变化的关系，随Se元素含量增加，各光学特性曲线向低能方向移动。
용밀도범함이론구료섬자광형삼원합금체계CdSx Se1－x적정체결구、전자결구화광학성질。계산료조분삼수재0≤x≤1범위내CdSx Se1－x적전자결구、태밀도화대극，계산결과표명CdSx Se1－x위직접대극반도체재료，기대극수Se함량적증가이감소。분석료CdSx Se1－x적복개전함수화흡수계수등광학성질수광자능량변화적관계，수Se원소함량증가，각광학특성곡선향저능방향이동。
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.