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author:

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

Indexed by:

EI Scopus SCIE

Abstract:

In this work, the structural stability, mechanical, electronic and optical properties of vacancy-ordered double perovskites Cs2TeX6 (X = Cl, Br, I) were investigated by using first-principles calculations. Our calculated results show that these perovskite materials exhibit good structural stability. The calculated direct band gaps of Cs2TeI6 and Cs2TeBr6 agree well with their experimental values. A strong absorption spectrum is observed for Cs2TeI6 in the visible light region. Therefore, we propose Cs2TeI6 as a potential candidate for perovskite solar cells. Moreover, the mechanical properties of Cs2TeX6 were studied for the first time, and the results show that these compounds are ductile materials.

Keyword:

Band gap Cs2TeX6 DFT Optical properties Structural stability

Community:

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

Reprint 's Address:

  • [Sa, Rongjian]Minjiang Univ, Inst Oceanog, Fuzhou 350108, Fujian, Peoples R China;;[Liu, Diwen]Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Peoples R China

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Source :

CHEMICAL PHYSICS LETTERS

ISSN: 0009-2614

Year: 2020

Volume: 754

2 . 8 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: 50

SCOPUS Cited Count: 49

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 3

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