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author:

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

Indexed by:

EI

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:

Calculations Cesium compounds Energy gap Iodine compounds Optical properties Perovskite Solar cells

Community:

  • [ 1 ] [Liu, Diwen]Institute of Oceanography, Minjiang University, Fuzhou, Fujian; 350108, China
  • [ 2 ] [Liu, Diwen]State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou; 350002, China
  • [ 3 ] [Zha, Wenying]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
  • [ 4 ] [Yuan, Rusheng]State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou; 350108, China
  • [ 5 ] [Chen, Jianming]Institute of Oceanography, Minjiang University, Fuzhou, Fujian; 350108, China
  • [ 6 ] [Sa, Rongjian]Institute of Oceanography, Minjiang University, Fuzhou, Fujian; 350108, China

Reprint 's Address:

  • [sa, rongjian]institute of oceanography, minjiang university, fuzhou, fujian; 350108, 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 HC Threshold:160

JCR Journal Grade:2

CAS Journal Grade:3

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: 0

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