关键词: Al掺杂和空位/
ZnO/
磁性/
第一性原理
English Abstract
First-principles study of Al-doped and vacancy on the magnetism of ZnO
Hou Qing-Yu1,3,Li Yong1,
Zhao Chun-Wang1,2
1.College of Science, Inner Mongolia University of Technology, Hohhot 010051, China;
2.College of Arts and Sciences, Shanghai Maritime University, Shanghai 201306, China;
3.Inner Mongolia Key Laboratory of Thin Film and Coatings, Hohhot 010051, China
Fund Project:Project supported by the National Natural Science Foundation of China (Grant Nos. 61366008, 61664007, 11672175).Received Date:11 November 2016
Accepted Date:06 December 2016
Published Online:05 March 2017
Abstract:There is a controversy over the magnetic source and mechanism of the coexistence of Al-doping and Zn vacancy or Al doping and O vacancy in ZnO systems. In order to solve the problem, the combined influence mechanism of Al doping and Zn vacancy or Al doping and O vacancy on magnetism of ZnO is studied by using the first-principle calculation in this work. The coexistence of Al doping and Zn vacancy can achieve Curie temperature higher than room temperature. Moreover, the magnetism of the doping system of Al doping and Zn vacancy is mainly contributed by electron exchange interaction through O 2p and Zn 4s states near the Zn vacancy through taking carrier as medium. However, the system of Al doping and O vacancy is non-magnetic. Meantime, in the coexistence of Al doping and Zn vacancy or O vacancy, a close relative distance between doping and vacancy will reduce the formation energy of the doping system, increase the easiness of accomplishment of doping and vacancy, and enhance the stability of the doping system.
Keywords: Al doping and vacancies/
ZnO/
magnetism/
first-principles
