| 4 | Lattice strain suppresses point defect formation in halide perovskites显示文摘We computationally investigate the impact of crystal strain on the formation of native point defects likely to be formed in halide perovskites;A-site cation antisite(I_(A)),Pb antisite(I_(Pb)),A-site cation vacany(V_(A)),I vacancy(V_(I)),Pb vacancy(V_(Pb)),and I interstitial(I_(i)).We systematically identify compressive and tensile strain to CsPbI_(3),FAPbI_(3),and MAPbI_(3)perovskite structures.We observe that while each type of defect has a unique behaviour,overall,the defect formation in FAPbI3 is much more sensitive to the strain.The compressive strain can enhance the formation energy of neutral I_(Pb)and I_(i)up to 15%for FAPbI_(3),depending on the growth conditions.We show that the strain not only controls the formation of defects but also their transition levels in the band gap:A deep level can be transformed into a shallow level by the strain.We anticipate that tailoring the lattice strain can be used as a defect passivation mechanism for future studies. | Caner Deger Shaun Tan K.N.Houk Yang Yang Ilhan Yavuz | 2022 | Nano Research2022，15，6： | 0 |
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