A first-principle study of the structural, mechanical, electronic and optical properties of vacancy-ordered double perovskite Cs2TeX6 (X = Cl, Br, I) - Details

author：

Sa, R. (Sa, R..) ^[1] | Wei, Y. (Wei, Y..) ^[2] | Zha, W. (Zha, W..) ^[3] | Liu, D. (Liu, D..) ^[4]

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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.　©　2020　Elsevier　B.V.

Keyword：

Band gap; Cs2TeX6; DFT; Optical properties; Structural stability

Community：

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

Reprint 's Address：

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

Email：

rjsa@mju.edu.cn

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Source ：

Chemical Physics Letters

ISSN： 0009-2614

Year： 2020

Volume： 754

2 . 8 0 0

JCR@2023

ESI HC Threshold：160

JCR Journal Grade：2

CAS Journal Grade：4

Cited Count：

WoS CC Cited Count：

SCOPUS Cited Count： 49

ESI Highly Cited Papers on the List： 0 Unfold All

WanFang Cited Count：

Chinese Cited Count：

30 Days PV： 2

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