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The Influence of Dipole Moments Induced by Organic Molecules and Domain Structures on the Properties of CH 3 NH 3 PbI 3 Perovskite
Author(s) -
Geng Wei,
Hu Qi,
Tong ChuanJia,
Tang ZhenKun,
Liu LiMin
Publication year - 2019
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201900041
Subject(s) - dipole , perovskite (structure) , ion , vacancy defect , molecule , chemical physics , iodide , charge (physics) , materials science , chemistry , computational chemistry , inorganic chemistry , crystallography , physics , organic chemistry , quantum mechanics
Methylammonium lead iodide perovskite, CH 3 NH 3 PbI 3 , has attracted particular attention due to its fast increase in efficiency for solid‐state solar cells application. However, little is known about the influence of dipole moments of organic molecules on the electronic structures. In this study, first principles calculations are carried out to investigate the stability and electronic property of series structures with the different distributions of organic molecules and vacancy defects. The calculated results suggest that the configurations with the opposite dipole moments of MA + toward the PbI 2 layers can greatly enhance the charge separation, which is caused by the local electric fields of dipole MA + ions. The direction and interval of localized charge are greatly dependent on the distribution of the MA + ions. Furthermore, the configurations with the opposite dipole of the MA + ions facing the PbI2 can be stabilized by vacancy defects.