Charge Carrier Trapping at Surface Defects of Perovskite Solar Cell Absorbers: A First-Principles Study

Hiroki Uratani*, Koichi Yamashita

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

148 Citations (Scopus)

Abstract

The trapping of charge carriers at defects on surfaces or grain boundaries is detrimental for the performance of perovskite solar cells (PSCs). For example, it is the main limiting factor for carrier lifetime. Moreover, it causes hysteresis in the current-voltage curves, which is considered to be a serious issue for PSCs' operation. In this work, types of surface defects responsible for carrier trapping are clarified by a comprehensive first-principles investigation into surface defects of tetragonal CH3NH3PbI3 (MAPbI3). Considering defect formation energetics, it is proposed that a Pb-rich condition is preferred to an I-rich one; however, a moderate condition might possibly be the best choice. Our result paves the way for improving the performance of PSCs through a rational strategy of suppressing carrier trapping at surface defects.

Original languageEnglish
Pages (from-to)742-746
Number of pages5
JournalJournal of Physical Chemistry Letters
Volume8
Issue number4
DOIs
Publication statusPublished - 2017 Feb 16
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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