钙钛矿(结构)
掺杂剂
材料科学
半导体
兴奋剂
化学物理
肖特基二极管
晶体缺陷
离子键合
空位缺陷
卤化物
密度泛函理论
光电子学
结晶学
化学
无机化学
计算化学
离子
二极管
有机化学
作者
Jongseob Kim,Sung‐Hoon Lee,Jung-Hoon Lee,Ki‐Ha Hong
摘要
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.
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