Structural and electronic properties of CdTe:Cl from first-principles

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• 作者：Huiping Zhu ; Mingqiang Gu ; Lei Huang ; Jianli Wang ; Xiaoshan Wu
• 关键词：A. Semiconductors ; C. Ab initio calculations ; D. Defects ; D. Electrical conductivity
• 刊名：Materials Chemistry and Physics
• 出版年：15 January, 2014
• 年：2014
• 卷：143
• 期：2
• 页码：637-641
• 全文大小：1193 K

文摘

The structural and electronic properties of the dominant intrinsic defect of the Cd vacancy (V_Cd) and the Cl impurity in CdTe are studied using density functional theory. V_Cd is calculated to be a shallow double acceptor. Cl will substitute Te site (Cl_Te) and then act as a shallow donor in CdTe. Moreover, Cl_Te can bond with V_Cd, forming the defect complexes of Cl_Te-V_Cd. Cl_Te鈭?em>V_Cd is a shallower acceptor than that of V_Cd. The defect complexes of (Cl_Te鈭?em>V_Cd)^鈭? can improve the p-doping behavior of CdTe.