摘要
文章采用第一性原理计算方法,研究C/Fe单质掺杂和共掺杂对闪锌矿CdS的几何结构、电子结构和光学性质的影响.通过能带和态密度计算发现,C/Fe单(共)掺杂均能在带隙中引进杂质能级,使得CdS带隙发生窄化,这些杂质能级主要是来自于C 2p态、Fe 3d态和S 3p态电子相互间的杂化作用(.C,Fe)共掺杂在CdS带隙中引进了多个杂质能级,解决了CdS光生载流子容易复合的问题,大幅提高了CdS对可见光的响应能力和光催化活性.计算结果表明,(C,Fe)共掺杂在提高CdS光催化性能方面有着重要作用,这为CdS光催化性能研究提供了理论基础.
The first-principles calculations is used to study the impact on C/Fe single doping and codop⁃ing on the geometric structures,electronic structures and optical properties of sphalerite CdS.It is found that C/Fe single doping(C/Fe codoping)can introduce impurity energy levels in the band gap,which narrows the band gap of CdS by calculation of band structure and electronic density of states.These impurity energy levels mainly come from the hybridization among the electrons of 2p state of C,3d state of Fe,and 3p state of S.The C and Fe codoping introduced multiple impurity levels into CdS band gap,which solved the high recombina⁃tion rate of CdS photogenerated carriers,improved responsiveness and photocatalytic activity of CdS to visible light.The calculation results show that CdS doped with C and Fe plays an important role in improving the pho⁃tocatalytic performance and provide a theoretical basis for photocatalytic property of CdS.
作者
刘霏凝
石竞琛
王文杰
赵瑞
LIU Fei-ning;SHI Jing-chen;WANG Wen-jie;ZHAO Rui(Computer College,Jilin Normal University,Siping 136000,China)
出处
《白城师范学院学报》
2021年第5期1-6,14,共7页
Journal of Baicheng Normal University
基金
国家自然科学基金项目(22078124).
关键词
第一性原理计算
CDS
共掺杂
电子结构
光学性质
first-principles calculations
CdS
codoping
electronic structure
optical properties
