Kim, Jongseob Lee, Sung-Hoon Lee, Jung Hoon Hong, Ki-Ha 2024-01-20T10:02:46Z 2024-01-20T10:02:46Z 2021-09-05 2014-04 1948-7185 https://pubs.kist.re.kr/handle/201004/126929 One of the major merits of CH3NH3PbI3 perovskite as an efficient absorber material for the photovoltaic cell is its long carrier lifetime. We investigate the role of the intrinsic defects of CH3NH3PbI3 on its outstanding photovoltaic properties using density-functional studies. Two types of defects are of interest, i.e., Schottky defects and Frenkel defects. Schottky defects, such as PbI2 and CH3NH3I vacancy, do not make a trap state, which can reduce carrier lifetime. Elemental defects like Pb, I, and CH3NH3 vacancies derived from Frenkel defects act as dopants, which explains the unintentional doping of methylammonium lead halides (MALHs). The absence of gap states from intrinsic defects of MALHs can be ascribed to the ionic bonding from organic inorganic hybridization. These results explain why the perovskite MALHs can be an efficient semiconductor, even when grown using simple solution processes. It also suggests that the n-/p-type can be efficiently manipulated by controlling growth processes. English American Chemical Society The Role of Intrinsic Defects in Methylammonium Lead Iodide Perovskite Article 10.1021/jz500370k 1 The Journal of Physical Chemistry Letters, v.5, no.8, pp.1312 - 1317 The Journal of Physical Chemistry Letters 5 8 1312 1317 N scie scopus 000334731700004 2-s2.0-84898944985 Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Atomic, Molecular & Chemical Chemistry Science & Technology - Other Topics Materials Science Physics Article SENSITIZED SOLAR-CELLS LOW-COST TRANSPORT EFFICIENCY ELECTRON 1ST-PRINCIPLES LENGTHS ENERGY CL defect density functional theory photovoltaic unintentional doping