Based on density function theory （DFT） and the local density approximation （LDA）, the formation energy and transition levels of native point defects in LaBr3 were calculated under Br-rich conditions. From the calc...Based on density function theory （DFT） and the local density approximation （LDA）, the formation energy and transition levels of native point defects in LaBr3 were calculated under Br-rich conditions. From the calculated results, the following conclusions have been obtained： ① The dominant defect type is the triply positive lanthanum interstitial under p-type conditions. ② The triply negative lanthanum vacancy plays the most important role in n-type LaBr3.③ Neutral and singly positive bromine antisites are more stable in the middle of the band gap. ④ The singly positive （negative） bromine antisite can be a potential com- pensation source in n-type （p-type） LaBr3. ⑤ All the transition levels in LaBr3 belong to deep levels. The optimized geometric structures of bromine interstitials and antisites show that there is no formation of Br-Br covalent bond.展开更多
基金Supported by the National Nature Science Foundation of China(11275142)
文摘Based on density function theory （DFT） and the local density approximation （LDA）, the formation energy and transition levels of native point defects in LaBr3 were calculated under Br-rich conditions. From the calculated results, the following conclusions have been obtained： ① The dominant defect type is the triply positive lanthanum interstitial under p-type conditions. ② The triply negative lanthanum vacancy plays the most important role in n-type LaBr3.③ Neutral and singly positive bromine antisites are more stable in the middle of the band gap. ④ The singly positive （negative） bromine antisite can be a potential com- pensation source in n-type （p-type） LaBr3. ⑤ All the transition levels in LaBr3 belong to deep levels. The optimized geometric structures of bromine interstitials and antisites show that there is no formation of Br-Br covalent bond.
