Citation: CHEN Ye, CHEN Jian-Hua, GUO Jin. Effect of Natural Impurities on the Electronic Structures and Semiconducting Properties of Sphalerite[J]. Acta Physico-Chimica Sinica, ;2010, 26(10): 2851-2856. doi: 10.3866/PKU.WHXB20101001 shu

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

CHEN Ye ¹ ,
CHEN Jian-Hua ^1,2, ,
GUO Jin ²

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 Date: 28 April 2010
Available Online: 27 September 2010
Fund Project: 国家自然科学基金(50864001)资助项目 (50864001)

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.
- Density functional theory,
- Sphalerite,
- Natural impurity,
- Electronic structure,
- Semiconductingproperty
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