Acta Phys. -Chim. Sin. ›› 2010, Vol. 26 ›› Issue (10): 2851-2856.doi: 10.3866/PKU.WHXB20101001

• PHYSICAL CHEMISTRY OF MATERIALS • Previous Articles    

Effect of Natural Impurities on the Electronic Structures and Semiconducting Properties of Sphalerite

CHEN Ye1, CHEN Jian-Hua1,2, GUO Jin2   

  1. 1. College of Resources and Metallurgy, Guangxi University, Nanning 530004, P. R. China;
    2. College of Physics Science and Technology, Guangxi University, Nanning 530004, P. R. China
  • Received:2010-04-28 Revised:2010-07-12 Published:2010-09-27
  • Contact: CHEN Jian-Hua E-mail:jhchen1971@sina.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (50864001).

Abstract:

A systematic study of the electronic structures of sphalerite containing fourteen kinds of natural impurities was performed by the density functional theory. The results show that Mn, Fe, Co, Ni, Cu, Cd, Hg, Ag, Pb, and Sb impurities narrow the bandgap of sphalerite and cause the absorption edge to increase. For all impurities except Cd and Hg, the Fermi level shifts to a higher energy level and impurity levels appear in the forbidden band. Fe, Ga, Ge, In, Sn, and Sb impurities change the sphalerite froma p-type toa n-type semiconductor while Mn, Co, Ni, Cu, Cd, Hg, Ag, and Pb impurities have no effect. Cu impurity changes the sphalerite from a direct bandgap to an indirect bandgap type semiconductor.

Key words: Density functional theory, Sphalerite, Natural impurity, Electronic structure, Semiconductingproperty

MSC2000: 

  • O649