摘要
应用第一性原理方法,计算了本征CdS、N-CdS、Cu-CdS和N-Cu-CdS体系的稳定性、电子结构和光学性质.结果表明:与本征CdS体系相比,掺杂体系的晶格常数和体积均减小,发生晶格畸变,N-Cu-CdS体系的形成能最小,结构最稳定;掺杂体系的禁带宽度均减小,N-Cu-CdS体系的禁带宽度最小,且为直接p型半导体,有助电子的跃迁;在低能区,掺杂体系的静介电常数和光吸收系数都增大且发生红移现象,其中N-Cu-CdS体系的静介电常数和光吸收系数最大且红移最明显,还在费米能级附近引入了新的吸收峰,极化能力和光吸收能力最强.因此,N-Cu-CdS体系能较好地提高对可见光的响应能力.
Based on the first-principles method of density functional theory,the stability,electronic structure and optical properties of pristine CdS,N-CdS,Cu-CdS and N-Cu-CdS systems are calculated.The results show that compared with the pristine CdS system,the lattice constant and volume of the doped system decrease,and the lattice distortion occurs.The formation energy of N-Cu-CdS system is the smallest,and the structure is the steadiest.The band gap width of the doped system decreases,and the band gap width of N-Cu-CdS system is the smallest,and it is a direct P-type semiconductor,which facilitates electron transition and reduces the energy of electron transition from valence band to conduction band.In the low energy region,the static dielectric constant and the optical absorption coefficient of the doped system both increase and have a red shift,and the N-Cu-CdS system has the largest static dielectric constant and the red shift is the most obvious,and a new absorption peak is introduced near the Fermi level,and the polarization capacity and the optical absorption capacity are the strongest.Therefore,N-Cu-CdS system can better improve the response ability to visible light.
作者
于宪省
刘丽芝
郭思嘉
李梦娜
苏尔琴
张丽丽
Yu Xiansheng;Liu Lizhi;Guo Sijia;Li Mengna;Su Erqin;Zhang Lili(Xinjiang Laboratory of Phase Transitions and Microstructures of Condensed Matter Physics,Yili Normal University,Yining,Xinjiang 835000,China)
出处
《伊犁师范大学学报（自然科学版）》
2023年第1期21-28,共8页
Journal of Yili Normal University：Natural Science Edition
基金
新疆维吾尔自治区重点实验室开放课题(2021D04015)
伊犁师范大学博士启动基金项目(2021YSBS008)
自治区高校科研计划项目(XJEDU2021Y044).
关键词
CDS
电子结构
光学性质
第一性原理
CdS
electron structure
optical properties
first-principle
