The Electronic Structure and Formation Energies of Ni-doped CuAlO2 by Density Functional Theory Calculation
The Electronic Structure and Formation Energies of Ni-doped CuAlO2 by Density Functional Theory Calculation作者机构：School of Physics Hunan University of Science and Technology Xiangtan 411202 Department of Education Science Hunan First Normal University Changsha 410205 College of Materials Science and Engineering Hunan University Changsha 410082
出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)
年 卷 期：2014年第31卷第3期
页 面：118-121页
核心收录：
学科分类：081704[工学-应用化学] 07[理学] 070205[理学-凝聚态物理] 08[工学] 0817[工学-化学工程与技术] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0704[理学-天文学] 070301[理学-无机化学] 0702[理学-物理学]
基 金：Supported by the National Natural Science Foundation of China under Grant Nos11204076 and 11204075 the Ph.D. Program Foundation of Hunan University of Science and Technology (No E51268)
主 题：SEMICONDUCTOR doping RESEARCH DENSITY functional theory FERMI energy ELECTRONIC structure -- Research PHYSICS research
摘 要：The electronic structure and formation energies of Ni-doped CuAlO2 are calculated by first-principles calculations. Our results show that Ni is good for p-type doping in CuAlO2. When Ni is doped into CuAlO2, it prefers to substitute Al-site. NiAl is a shallow acceptor, while NiCu is a deep acceptor and its formation energy is high. Further electronic structure calculations show that strong hybridization happens between Ni-3d and O-2p states for Ni substituting Al-site, while localized Ni-3d states are found for Ni substituting Cu-site.
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