CAJ | 학술논문

构建了PbS插层层状BiOBr晶胞（PbS-BiOBr）。基于第一性原理对BiOBr和PbS-BiOBr的结构进行了优化计算，在此基础上，计算、分析并比较了BiOBr和PbS-BiOBr的电子结构以及光学性质。结果表明，在PbS-BiOBr中，Pb同时与两个Br、两个S原子形成共价键而致a、b轴缩短，c轴拉长；与BiOBr相比，PbS-BiOBr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。
구건료PbS삽층층상BiOBr정포（PbS-BiOBr）。기우제일성원리대BiOBr화PbS-BiOBr적결구진행료우화계산，재차기출상，계산、분석병비교료BiOBr화PbS-BiOBr적전자결구이급광학성질。결과표명，재PbS-BiOBr중，Pb동시여량개Br、량개S원자형성공개건이치a、b축축단，c축랍장；여BiOBr상비，PbS-BiOBr개대정인S3p전자삼여잡화이제승병치대극변착，소유광학성질균발생홍이，기봉치균유소강저。
A kind of PbS intercalated layered BiOBr cell (PbS-BiOBr) was constructed. The crystal structure of BiOBr and PbS-BiOBr was optimized based on the first principle. Then the electronic structure and optical properties of BiOBr and PbS-BiOBr was calculated and analyzed. The results showed that, in PbS-BiOBr, covalent bonds formed between Pb and two Br, and between Pb and two S atoms, anda andb axis was shortened andc axis was elongated. Compared with BiOBr, PbS-BiOBr’s 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.