Acta Optica Sinica, Volume. 30, Issue 5, 1406(2010)
Vacancies Effects on Electronic Structure and Optical Properties of CdS
Geometrical structure of CdS with vacancy was optimized by using density functional theory (DFT) based on first-principle ultrasoft pseudopotential method. Optimized results showed that the vacancy resulted in local lattice distortion and the relaxation of neighboring atoms. Then vacancy effects on electronic structure (energy-band structure and electron-state density) of CdS were analyzed. The results revealed that S vacancy made the band gap narrower and Cd vacancy made it wider,but CdS with S and Cd vacancy were direct band gap semiconductor. The optical properties of CdS with vacancies were investigated. The results indicated that changes on optical properties mainly focused on low-energy region because of the change of electronic structure of atom neighbor vacancy.
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Li Chunxia, Dang Suihu, Han Peide. Vacancies Effects on Electronic Structure and Optical Properties of CdS[J]. Acta Optica Sinica, 2010, 30(5): 1406
Category: Materials
Received: May. 31, 2009
Accepted: --
Published Online: May. 11, 2010
The Author Email: Chunxia Li (lichunxia1979@126.com)