标题：Interaction between Bi Dopants and Intrinsic Defects in LiNbO3 from Local and Hybrid Density Functional Theory Calculations
作者：Li, Lili; Li, Yanlu; Zhao, Xian
作者机构：[Li, Yanlu] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China.; Shandong Univ, Inst Crystal Mat, Jinan 250100, Shand 更多
通讯作者地址：[Li, YL]Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, Peoples R China.
摘要：The interactions between Bi dopants including Bi-substituting Li (Bi-Li) and Bi-substituting Nb (Bi-Nb) and the intrinsic antisite defects (Nb,) and Li vacancies (V-Li) in LiNbO3 are investigated using local and hybrid density functional theories. Three charge-compensated defect clusters, Bi-Li(4+) + Nb-Li(4+) + 8V(Li)(-), Bi-Li(4+) +4V(Li)(-), and Bi-Li(4+) + Bi-Nb(0) + 4V(Li)(-) are modeled in this work to investigate the effects of the Bi concentration. The most stable cluster configurations, the Bi-doping stability in the clusters, and the electronic state interaction between Bi and intrinsic defects have been studied in detail. It is found that has a stronger electron-capturing ability than Nbu(4+) in Bidoped congruent LiNbO3. The Biu-doping-induced local lattice distortion and the electron-trapping behavior remain unchanged with increasing Bi-doping concentration. However, the position of the Bi defect states in the band gap is found to be shifted in congruent LiNbO3. This is mainly attributed to the large lattice relaxation induced by the large number of Li vacancies instead of the ionic level redistribution caused by the direct interaction between Bi and intrinsic defects.