Citation: GUO Lei, HU Ge, ZHENG Sheng-Tao. Defects Energetics, Electronic Structure and Optical Properties of Cu-Doping and Zn Vacancy Impurities in ZnSe[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB20121083 shu

Defects Energetics, Electronic Structure and Optical Properties of Cu-Doping and Zn Vacancy Impurities in ZnSe

1.
College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China

Received Date: 22 August 2012
Available Online: 8 October 2012
Fund Project: 中央高校基本科研业务费(CDJZR11220003)资助项目 (CDJZR11220003)

Based on first-principles within the density functional theory, the geometric structures of perfect zinc blend ZnSe, that with Zn vacancies (Zn_0.875Se) and Cu-doped ZnSe(Zn_0.875Cu_0.125Se) were optimized using the plane-wave ultrasoft pseudopotential method. The defect formation energy, band structure, density of states, mulliken charges, and optical spectra were calculated and discussed in detail. The results demonstrated that in Zn_0.875Se and Zn_0.875Cu_0.125Se systems, because of the introduction of the vacancy acceptor level or acceptor impurity level, the band gap is reduced, and the absorption peaks show a remarkable redshift. Cu doping into the ZnSe system was found to be relatively stable, while the monovacancy system was not.
- ZnSe,
- Vacancy defect,
- Cu doping,
- Electronic structure,
- Optical property,
- First-principles
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