000267005 001__ 267005
000267005 005__ 20190627142651.0
000267005 022__ $$a1463-9076
000267005 022__ $$a1463-9084
000267005 0247_ $$a10.1039/c9cp00414a$$2doi
000267005 02470 $$2isi$$a000465260400011
000267005 037__ $$aARTICLE
000267005 245__ $$aFirst-principles calculations of iodine-related point defects in CsPbI3
000267005 260__ $$c2019-04-21
000267005 269__ $$a2019-04-21
000267005 336__ $$aJournal Articles
000267005 520__ $$aWe present here first principles hybrid functional calculations of the atomic and electronic structure of several iodine-related point defects in CsPbI3, a material relevant for photovoltaic applications. We show that the presence of neutral interstitial I atoms or electron holes leads to the formation of di-halide dumbbells of I-2(-) (analogous to the well-known situation in alkali halides). Their formation and one-electron energies in the band gap are determined. The formation energy of the Frenkel defect pair (I vacancies and neutral interstitial I atoms) is found to be approximate to 1 eV, and as such is smaller than the band gap. We conclude that both iodine dumbbells and iodine vacancies could be, in principle, easily produced by interband optical excitation.
000267005 650__ $$aChemistry, Physical
000267005 650__ $$aPhysics, Atomic, Molecular & Chemical
000267005 650__ $$aChemistry
000267005 650__ $$aPhysics
000267005 6531_ $$amethylammonium lead iodide
000267005 6531_ $$ahalide perovskites
000267005 6531_ $$ainterstitial-oxygen
000267005 6531_ $$aion conduction
000267005 6531_ $$amigration
000267005 6531_ $$acreation
000267005 6531_ $$ahole
000267005 6531_ $$asimulations
000267005 6531_ $$adiffusion
000267005 6531_ $$acenters
000267005 700__ $$aEvarestov, Robert A.
000267005 700__ $$aSenocrate, Alessandro
000267005 700__ $$aKotomin, Eugene A.
000267005 700__ $$aMaier, Joachim
000267005 773__ $$q7841-7846$$k15$$j21$$tPhysical Chemistry Chemical Physics
000267005 8560_ $$fbeatrice.marselli@epfl.ch
000267005 909C0 $$pISIC$$xU10095$$0252439
000267005 909CO $$ooai:infoscience.epfl.ch:267005$$particle$$pSB
000267005 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000267005 981__ $$aoverwrite
000267005 980__ $$aARTICLE