CAJ | 학술논문

基于密度泛函理论，采用平面缀加波的广义密度近似的PBE泛函和准粒子近似的GW方法对典型的半导体硅Si和砷化镓GaAs的能带结构进行了研究；同时研究了Si和GaAs的光吸收谱，并利用多体微扰理论的Bethe-Salpeter方程(BSE)进行了修正。计算结果表明，准粒子近似的GW方法对Si和GaAs的能隙预测结果和实验值符合较好，考虑了电子-空穴对激子效应的GW-BSE多体微扰方法计算的Si和GaAs的介电函数吸收谱与实验谱符合最佳；研究说明激子效应在半导体光谱性质分析方面十分重要。
기우밀도범함이론，채용평면철가파적엄의밀도근사적PBE범함화준입자근사적GW방법대전형적반도체규Si화신화가GaAs적능대결구진행료연구；동시연구료Si화GaAs적광흡수보，병이용다체미우이론적Bethe-Salpeter방정(BSE)진행료수정。계산결과표명，준입자근사적GW방법대Si화GaAs적능극예측결과화실험치부합교호，고필료전자-공혈대격자효응적GW-BSE다체미우방법계산적Si화GaAs적개전함수흡수보여실험보부합최가；연구설명격자효응재반도체광보성질분석방면십분중요。
Based on the density function theory(DFT),the band structures of semiconductors Si and GaAs were calculated by the Perdew-Burke-Ernzerhof(PBE)function and corrected by the GW method of quasi-particle approximation,using the full-potential projected augmented wave(PAW)method. Then,the optical absorptions of Si and GaAs were presented by DFT and corrected by the BetheSal-peter equation(BSE)of many-body perturbation theory. The calculations indicate that the band gaps obtained by the GW method conform to the experimental values better than DFT results,and the elec-tron-hole interaction significantly affects the optical absorption of Si and GaAs. The BSE results show that the excitonic effect is important in the research on the optical absorption of semiconductor.