厦门大学学报（自然科学版）2017，Vol.56Issue(4)：486-491,6.DOI:10.6043/j.issn.0438-0479.201611009
ZnO中氧空位缺陷形成能的第一性原理研究
First-principles Studies on the Formation Energy of Oxygen Vacancies in ZnO
摘要
Abstract
The studies on the distribution of single-and multi-vacancies of oxygen in ZnO are helpful in understanding the mechanism of the n-type conductivity of native ZnO material as well as the abilities of the radiation resistance of ZnO.In this paper,we employed the first-principles method based on the density functional theory to determine the formation energies of monovacancy,divacancies and trivacancies of oxygen in bulk ZnO under both O-rich and Zn-rich conditions.The results show that,under both O-rich and Zn-rich conditions,the formation energies of oxygen vacancy increase as the concentration of oxygen vacancy increase,indicating that it is difficult to form multi-vacancies of oxygen in bulk ZnO.With the increase of the concentration of oxygen vacancies,the absorption spectra of oxygen vacancies show red shift.For the oxygen divacancies in ZnO,the formation energy of separated oxygen vacancies is lower than that of gathered oxygen vacancies,indicating that it is not easy to produce oxygen vacancy aggregation in ZnO,which is able to explain the radiation hardness properties of ZnO.Under the Zn-rich condition,the formation energy of gathered divacancies of oxygen is greater than that of separated trivacancies,showing that oxygen vacancies are more difficult to gather under the Zn-rich condition.关键词
第一性原理计算/ZnO/氧空位/形成能Key words
first-principles calculations/ZnO/oxygen vacancy/formation energy分类
数理科学引用本文复制引用
林传金,朱梓忠..ZnO中氧空位缺陷形成能的第一性原理研究[J].厦门大学学报（自然科学版）,2017,56(4):486-491,6.基金项目
国家自然科学基金重点项目(21233004) （21233004）
福建省教育厅A类科技项目(JA13206) （JA13206）
