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author:

Liu, D. (Liu, D..) [1] | Zha, W. (Zha, W..) [2] | Yuan, R. (Yuan, R..) [3] | Chen, J. (Chen, J..) [4] | Sa, R. (Sa, R..) [5]

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Scopus

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 Cs2TiI6-xBrx 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 Cs2TiI6-xBrx systems using the PBE+U method have better matched with the experimental values. When the Br content increases, the band gap of Cs2TiI6-xBrx 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, Cs2TiI2Br4 is an ideal potential material for single-junction solar cells. This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.

Keyword:

Community:

  • [ 1 ] [Liu, D.]Institute of Oceanography, Minjiang University, Fuzhou, Fujian, 350108, China
  • [ 2 ] [Liu, D.]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, China
  • [ 3 ] [Zha, W.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 4 ] [Yuan, R.]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou, 350108, China
  • [ 5 ] [Chen, J.]Institute of Oceanography, Minjiang University, Fuzhou, Fujian, 350108, China
  • [ 6 ] [Sa, R.]Institute of Oceanography, Minjiang University, Fuzhou, Fujian, 350108, China

Reprint 's Address:

  • [Sa, R.]Institute of Oceanography, Minjiang UniversityChina

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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 HC Threshold:160

JCR Journal Grade:2

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 30

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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