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author:

Liu, Diwen (Liu, Diwen.) [1] | Zha, Wenying (Zha, Wenying.) [2] | Guo, Yongmei (Guo, Yongmei.) [3] | Sa, Rongjian (Sa, Rongjian.) [4]

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Abstract:

The effect of organic cation doping with aziridinium (Az(+)) on the material properties of CsPbI3 was investigated by applying first-principles calculations. The results showed that the phase stability is greatly improved by incorporating the organic cation Az(+) at the A site of CsPbI3. However, the band gap of CsPbI3 is further enlarged from 1.76 to 2.27 eV when 12.5% of Az doping is used. The optical absorption coefficient of Cs(0.875)Az(0.125)PbI(3) is also decreased in the visible light region. The reasons of the improved phase stability and the enlargement of band gap arising from the organic cation doping are revealed. Our calculated results can provide theoretical guidance for improving the phase stability of halide perovskites.

Keyword:

Community:

  • [ 1 ] [Sa, Rongjian]Minjiang Univ, Ocean Coll, Inst Oceanog, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Guo, Yongmei]Minjiang Univ, Fujian Key Lab Novel Funct Text Fibers & Mat, Fuzhou 350108, Fujian, Peoples R China
  • [ 3 ] [Liu, Diwen]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 4 ] [Zha, Wenying]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China

Reprint 's Address:

  • [Sa, Rongjian]Minjiang Univ, Ocean Coll, Inst Oceanog, Fuzhou 350108, Fujian, Peoples R China;;[Guo, Yongmei]Minjiang Univ, Fujian Key Lab Novel Funct Text Fibers & Mat, Fuzhou 350108, Fujian, Peoples R China

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Source :

ACS OMEGA

ISSN: 2470-1343

Year: 2020

Issue: 1

Volume: 5

Page: 893-896

3 . 5 1 2

JCR@2020

3 . 7 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:160

JCR Journal Grade:2

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count:

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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