Role of self-assembled molecules'anchoring groups for surface defect passivation and dipole modulation in inverted perovskite solar cells

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外文摘要：Inverted perovskite solar cells have gained prominence in industrial advancement due to their easy fabrication,low hysteresis effects,and high stability.Despite these advantages,their efficiency is currently limited by excessive defects and poor carrier transport at the perovskite-electrode interface,particularly at the buried interface between the perovskite and transparent conductive oxide(TCO).Recent efforts in the perovskite community have focused on designing novel self-assembled molecules(SAMs)to improve the quality of the buried interface.However,a notable gap remains in understanding the regulation of atomic-scale interfacial properties of SAMs between the perovskite and TCO interfaces.This understanding is crucial,particularly in terms of identifying chemically active anchoring groups.In this study,we used the star SAM([2-(9H-carbazol-9-yl)ethyl]phosphonic acid)as the base structure to investigate the defect passivation effects of eight common anchoring groups at the perovskite-TCO interface.Our findings indicate that the phosphonic and boric acid groups exhibit notable advantages.These groups fulfill three key criteria:they provide the greatest potential for defect passivation,exhibit stable adsorption with defects,and exert significant regulatory effects on interface dipoles.Ionized anchoring groups exhibit enhanced passivation capabilities for defect energy levels due to their superior Lewis base properties,which effectively neutralize local charges near defects.Among various defect types,iodine vacancies are the easiest to passivate,whereas iodine-substituted lead defects are the most challenging to passivate.Our study provides comprehensive theoretical insights and inspiration for the design of anchoring groups in SAMs,contributing to the ongoing development of more efficient inverted perovskite solar cells.

外文关键词：

inverted perovskite solar celldefect passivationself-assembled moleculeinterface engineeringfirst-principles calculation

作者：

王啸宇、Muhammad Faizan、周琨、王新江、付钰豪、张立军

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作者单位：

Key Laboratory of Superhard Materials,College of Physics,Jilin University,Changchun 130012,China

State Key Laboratory of Integrated Optoelectronics,Key Laboratory of Automobile Materials of MOE,College of Materials Science and Engineering,Jilin University,Changchun 130012,China

基金：

National Natural Science Foundation of ChinaNational Natural Science Foundation of ChinaNational Natural Science Foundation of China

项目编号：

623211666532209004412350410372

出版年：

2024

DOI：

10.1088/1674-1056/ad711f

中国物理B(英文版)

中国物理学会和中国科学院物理研究所

中国物理B(英文版)

CSTPCDEI

影响因子：0.995

ISSN：1674-1056

年,卷(期)：2024.33(10)