唐山师范学院学报
唐山師範學院學報
당산사범학원학보
JOURNAL OF TANGSHAN TEACHERS COLLEGE
2014年
2期
41-45
,共5页
BiOCl%CdS%第一性原理%能带%态密度%光学性质
BiOCl%CdS%第一性原理%能帶%態密度%光學性質
BiOCl%CdS%제일성원리%능대%태밀도%광학성질
BiOCl%CdS%first principle%band structure%density of states%optical properties
构建了CdS插层层状BiOCl晶胞（CdS-BiOCl）。基于第一性原理对CdS-BiOCl的结构进行了优化计算，在此基础上，计算并分析了 CdS-BiOCl 的电子结构以及光学性质。结果表明，在 CdS-BiOCl 中，Cd同时与两个Cl、两个S原子形成共价键而致a、b轴缩短，c轴拉长；与BiOCl相比，CdS-BiOCl为直接带隙半导体，价带顶因S3p电子参与杂化而提升并致带隙变窄，所有光学性质均发生红移，其峰值均有所降低。
構建瞭CdS插層層狀BiOCl晶胞（CdS-BiOCl）。基于第一性原理對CdS-BiOCl的結構進行瞭優化計算，在此基礎上，計算併分析瞭 CdS-BiOCl 的電子結構以及光學性質。結果錶明，在 CdS-BiOCl 中，Cd同時與兩箇Cl、兩箇S原子形成共價鍵而緻a、b軸縮短，c軸拉長；與BiOCl相比，CdS-BiOCl為直接帶隙半導體，價帶頂因S3p電子參與雜化而提升併緻帶隙變窄，所有光學性質均髮生紅移，其峰值均有所降低。
구건료CdS삽층층상BiOCl정포（CdS-BiOCl）。기우제일성원리대CdS-BiOCl적결구진행료우화계산，재차기출상，계산병분석료 CdS-BiOCl 적전자결구이급광학성질。결과표명，재 CdS-BiOCl 중，Cd동시여량개Cl、량개S원자형성공개건이치a、b축축단，c축랍장；여BiOCl상비，CdS-BiOCl위직접대극반도체，개대정인S3p전자삼여잡화이제승병치대극변착，소유광학성질균발생홍이，기봉치균유소강저。
A kind of CdS intercalated layered BiOCl cell (CdS-BiOCl) was constructed. The crystal structure CdS-BiOCl was optimized based on the first principle. And then the electronic structure and optical properties of CdS-BiOCl was calculated and analyzed. The results showed that, in CdS-BiOCl, covalent bonds formed between Cd and two Cl, and between Cd and two S atoms, and a and b axis was shortened and c axis was elongated. Compared with BiOCl, CdS-BiOCl is a direct band gap semiconductor, whose bandgap is narrowed by the valence band ascending due to the hybridization of S3p, and all the related optical properties are red shifted and the peak value of optical properties decrease.
