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论文类型：期刊论文

发表时间：2011-02-01

发表刊物：SOLID STATE SCIENCES

收录刊物：Scopus、SCIE、EI

卷号：13

期号：2

页面范围：384-387

ISSN号：1293-2558

关键字：Cd-dopped ZnO; n-type carrier; Density functional theory

摘要：An ab initio calculation based on density functional theory is applied to study the formation energy and transition energy level of defects and complexes in Cd-dopped ZnO. The calculation shows that the incorporation of Cd into ZnO leads to the increase of the O vacancies (V(O)). V(O) exists in the form of Cd(Zn)-V(O) complex, which can balance the strain caused by Cd(Zn) and V(O). Due to high formation energy of the Zn interstitials (Zn(i)) and deep transition energy level of V(O), Zn(i) and V(O) cannot serve singly as the source of the n-type carriers in Cd-dopped ZnO. It is also found that the Zn(i)-Cd(Zn)-V(O) complex is a shallow donor like Zn(i), but has lower formation energy. Thus, the source of n-type carriers is believed to be a complex with Zn(i)-Cd(Zn)-V(O) structures in Cd-doped ZnO. (c) 2010 Elsevier Masson SAS. All rights reserved.