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author:

Liu, Diwen (Liu, Diwen.) [1] | Zha, Wenying (Zha, Wenying.) [2] | Yuan, Rusheng (Yuan, Rusheng.) [3] (Scholars:员汝胜) | Chen, Jianming (Chen, Jianming.) [4] | Sa, Rongjian (Sa, Rongjian.) [5]

Indexed by:

EI Scopus SCIE

Abstract:

All-inorganic double perovskites as promising photovoltaic materials have received great attention in recent years. In this work, the structural, mechanical, electronic, and optical properties of mixed-halide double perovskites Cs2TiI6-xBrx(x= 0, 2, 4, and 6) were studied by using first-principles calculations. The calculated lattice parameters of Cs(2)TiI(6-x)Br(x)agree well with the reported experimental values. The calculated results have confirmed that these compounds are thermodynamically stable. Moreover, these mixed-halide double perovskites can easily be converted into thin films based on their unique mechanical properties. The obtained band gaps of the Cs(2)TiI(6-x)Br(x)systems using the PBE+Umethod have better matched with the experimental values. When the Br content increases, the band gap of Cs(2)TiI(6-x)Br(x)increases gradually, which leads to a decreased optical performance in the visible light region. Based on a suitable direct band gap and strong absorption coefficient, Cs(2)TiI(2)Br(4)is an ideal potential material for single-junction solar cells.

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Community:

  • [ 1 ] [Liu, Diwen]Minjiang Univ, Inst Oceanog, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Chen, Jianming]Minjiang Univ, Inst Oceanog, Fuzhou 350108, Fujian, Peoples R China
  • [ 3 ] [Sa, Rongjian]Minjiang Univ, Inst Oceanog, Fuzhou 350108, Fujian, Peoples R China
  • [ 4 ] [Liu, Diwen]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China
  • [ 5 ] [Zha, Wenying]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China
  • [ 6 ] [Yuan, Rusheng]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350108, Peoples R China

Reprint 's Address:

  • [Sa, Rongjian]Minjiang Univ, Inst Oceanog, Fuzhou 350108, Fujian, Peoples R China

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Source :

NEW JOURNAL OF CHEMISTRY

ISSN: 1144-0546

Year: 2020

Issue: 32

Volume: 44

Page: 13613-13618

3 . 5 9 1

JCR@2020

2 . 7 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:160

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count: 30

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 1

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