Native defects and impurities in Zn3N2: first-principle studies using gradient-correction approximation

摘要：

First-principle density-functional calculations were performed to investigate the electronic structures, atomic structures and formation energies for native defects, oxygen impurities and related complexes in Zn3N2. The formation energy calculated shows that the configurations of substitutional O for N and O plus a N vacancy complex (ON(1)-VN(2)) are energetically favorable in both N-rich and Zn-rich growth conditions. The electronic structures demonstrate that N vacancy, substitutional O, and ON(1)-VN(2) complex defective Zn3N2 are of n-type conduction character.

作者: R Long Y Dai M Guo Z K Zhang K S Yang

作者单位: School of Physics and Microelectronics, State Key Laboratory of Crystal Materials, Shandong University, Jinan 250100, Peoples Republic of China

会议类型: 国际会议

会议名称: 第二届功能原料国际研讨会(The 2rd International Symposium on Functional Materials)

会议地点: 杭州

会议语种:英文

页码: 340-344

在线出版日期: 2007-05-16（万方平台首次上网日期，不代表论文的发表时间）