天然杂质对闪锌矿电子结构和半导体性质的影响

引用本文: 陈晔, 陈建华, 郭进. 天然杂质对闪锌矿电子结构和半导体性质的影响[J]. 物理化学学报, 2010, 26(10): 2851-2856. doi: 10.3866/PKU.WHXB20101001 shu

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

天然杂质对闪锌矿电子结构和半导体性质的影响

基金项目:
国家自然科学基金(50864001)资助项目 (50864001)

摘要:

采用密度泛函理论系统研究了分别含有十四种天然杂质的闪锌矿的电子结构, 并讨论了这十四种杂质对闪锌矿半导体性质的影响. 研究结果表明, 锰、铁、钴、镍、铜、镉、汞、银、铅、锑杂质的存在使闪锌矿的带隙变窄, 导致吸收带边增大. 除了镉和汞杂质外, 其余杂质的存在均导致费米能级向高能级方向移动, 并且在闪锌矿禁带中产生了杂质能级. 铁、镓、锗、铟、锡、锑杂质使闪锌矿的半导体类型由p 型变为n 型; 而锰、钴、镍、铜、镉、汞、银、铅杂质对闪锌矿的半导体类型没有影响. 铜杂质使闪锌矿由直接带隙变为间接带隙半导体.

关键词:

English

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

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

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:

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

天然杂质对闪锌矿电子结构和半导体性质的影响

English

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

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

天然杂质对闪锌矿电子结构和半导体性质的影响

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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