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author:

Liu, Bao (Liu, Bao.) [1] | Wang, Zhaoxin (Wang, Zhaoxin.) [2] | Huang, Shuping (Huang, Shuping.) [3] (Scholars:黄淑萍) | Han, Yulun (Han, Yulun.) [4] | Kilin, Dmitri S. (Kilin, Dmitri S..) [5]

Indexed by:

EI Scopus SCIE

Abstract:

Inorganic mixed-halogen perovskites exhibit excellent photovoltaic properties and stability; yet, their photoelectric conversion efficiency is limited by inherent surface defects. In this work, we study the impact of defects on properties of CsPbI2Br slabs using first-principles calculations, focusing on specific defects such as I vacancy (V-I), I interposition (I-i), and I substitution by Pb (Pb-I). Our findings reveal that these defects affect the geometric and optoelectronic properties as well as dynamics of charge carriers of slabs. We employ two theoretical frameworks (surface hopping and Redfield theory) of nonadiabatic molecular dynamics simulations to comprehensively study relaxation processes and obtain consistent results. The presence of V-I reduces carrier lifetimes, while the influence of Pb-I on carrier lifetimes is negligible. In contrast, I-i defects lead to prolonged carrier lifetimes. These insights provide valuable guidance for the rational design of perovskite photovoltaic devices, aiming to enhance their efficiency and stability.

Keyword:

Community:

  • [ 1 ] [Liu, Bao]Fuzhou Univ, Coll Chem Engn, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Wang, Zhaoxin]Fuzhou Univ, Coll Chem Engn, Fuzhou 350108, Fujian, Peoples R China
  • [ 3 ] [Huang, Shuping]Fuzhou Univ, Coll Chem Engn, Fuzhou 350108, Fujian, Peoples R China
  • [ 4 ] [Huang, Shuping]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 5 ] [Han, Yulun]North Dakota State Univ, Dept Chem & Biochem, Fargo, ND 58108 USA
  • [ 6 ] [Kilin, Dmitri S.]North Dakota State Univ, Dept Chem & Biochem, Fargo, ND 58108 USA

Reprint 's Address:

  • 黄淑萍

    [Huang, Shuping]Fuzhou Univ, Coll Chem Engn, Fuzhou 350108, Fujian, Peoples R China;;[Huang, Shuping]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China;;[Han, Yulun]North Dakota State Univ, Dept Chem & Biochem, Fargo, ND 58108 USA;;[Kilin, Dmitri S.]North Dakota State Univ, Dept Chem & Biochem, Fargo, ND 58108 USA

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Source :

JOURNAL OF PHYSICAL CHEMISTRY LETTERS

ISSN: 1948-7185

Year: 2024

Issue: 18

Volume: 15

Page: 4782-4791

4 . 9 0 0

JCR@2023

Cited Count:

WoS CC Cited Count: 4

SCOPUS Cited Count: 1

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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