基于ZnTe1-xYx(Y=O,S,Se)中间带光伏材料光电性能的第一性原理研究

材料导报, 2014, 28(24): 129-135. doi: 10.11896/j.issn.1005-023X.2014.24.030

基于ZnTe1-xYx(Y=O,S,Se)中间带光伏材料光电性能的第一性原理研究

吴孔平 ^1, , 鲁开林 ^2, , 蒋建彗 ^3, , 顾书林 ^4, , 叶建东 ^5, , 汤琨 ^6, , 朱顺明 ^7,

1.安徽理工大学电气与信息工程学院,淮南,232001

2.安徽理工大学电气与信息工程学院,淮南,232001

3.安徽理工大学电气与信息工程学院,淮南,232001

4.南京大学电子科学与工程学院,南京微结构国家实验室,南京210093

5.南京大学电子科学与工程学院,南京微结构国家实验室,南京210093

6.南京大学电子科学与工程学院,南京微结构国家实验室,南京210093

7.南京大学电子科学与工程学院,南京微结构国家实验室,南京210093

基金项目: 安徽省自然科学基金(1208085QF116) 国家自然科学基金(2011CB302003, 61274058,61025020)

关键词：中间带(IB) , 电负性差 , 电子能带结构 , 光学性质

Optoelectronic Performance of ZnTe1-xYx (Y =O, S, Se) Intermediate Band Photovoltaic Material from First Principles

Keywords： intermediate band (IB) , difference of electro-negativity , electronic band structure , optical properties

采用基于密度泛函理论框架下的第一性原理方法计算了高失配三元合金ZnTe1-xYx(Y=O,S,Se)的能带结构、电子特性与光学性能.通过对半导体态密度的计算证实了在闪锌矿结构的ZnTe中掺杂O、S或Se原子可能得到独立的中间带结构,该结构可提高光伏材料对能量低于母体半导体带隙光子的吸收效率.研究结果表明,中间带在ZnTe1-x(x中是由掺杂的O原子的2p态与处于导带的Zn原子的4s态耦合而成,符合能带反交叉模型.另外,与ZnTe1-xS和ZnTe1-xSex相比,随着掺杂O浓度的变化,ZnTe1-xq的中间带表现出较高的稳定性主要是因为O与Te之间存在最大的电负性差.

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