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, 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

Email：

rjsa@mju.edu.cn |
ldw@fjirsm.ac.cn

Show more details

Version：