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Based on density function theory(DFT) and the local density approximation(LDA),the formation energy and transition levels of native point defects in LaBr_3 were calculated under Br-rich conditions.From the calculated results,the following conclusions have been obtained:①The dominant defect type is the triply positive lanthanum interstitial under p-type conditions.②The triply negative lanthanum vacancy plays the most important role in n-type LaBr_3.③Neutral and singly positive bromine antisites are more stable in the middle of the band gap.④The singly positive(negative) bromine antisite can be a potential compensation source in n-type(p-type) LaBr_3.⑤All the transition levels in LaBr_3 belong to deep levels.The optimized geometric structures of bromine interstitials and antisites show that there is no formation of Br-Br covalent bond.
Based on density function theory (DFT) and the local density approximation (LDA), the formation energy and transition levels of native point defects in LaBr_3 were calculated under Br-rich conditions. dominant defect type is the triply positive lanthanum interstitial under p-type conditions. ②The triply negative lanthanum vacancy plays the most important role in n-type LaBr_3.③Neutral and singly positive bromine antisites are more stable in the middle of the band gap .④The singly positive (negative) bromine antisite can be potential compensation source in n-type (p-type) LaBr_3.⑤All the transition levels in LaBr_3 belong to deep levels. The optimized geometric structures of bromine interstitials and antisites show that there is no formation of Br-Br covalent bond.