Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (12): 2845-2851.doi: 10.3866/PKU.WHXB20121083

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

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

GUO Lei, HU Ge, ZHENG Sheng-Tao   

  1. College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China
  • Received:2012-08-22 Revised:2012-10-08 Published:2012-11-14
  • Supported by:

    The project was supported by the Fundamental Research Funds of the Central Universities, China (CDJZR11220003).

Abstract:

Based on first-principles within the density functional theory, the geometric structures of perfect zinc blend ZnSe, that with Zn vacancies (Zn0.875Se) and Cu-doped ZnSe(Zn0.875Cu0.125Se) 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 Zn0.875Se and Zn0.875Cu0.125Se 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.

Key words: ZnSe, Vacancy defect, Cu doping, Electronic structure, Optical property, First-principles

MSC2000: 

  • O641