Theoretical study on the electronic and optical properties of strain-tuned CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3

Yuqiao Li; Saad Ullah; Ping Liu; Yongsheng Chen; Lingrui Wang; Shi E. Yang

doi:10.1016/j.cplett.2020.138219

Theoretical study on the electronic and optical properties of strain-tuned CsPb(I_1-xBr_x)₃ and CsSn(I_1-xBr_x)₃

Yuqiao Li
, Saad Ullah
, Ping Liu
, Yongsheng Chen
, Lingrui Wang
, Shi E. Yang^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

In this work, we investigate the electronic and optical properties of CsPb(I_1-xBr_x)₃ and CsSn(I_1-xBr_x)₃ by using density functional theory. We have proposed the method of strain modulation to efficiently tune the bandgap of CsPb(I_1-xBr_x)₃ and CsSn(I_1-xBr_x)₃ perovskites. Our calculations show that, the bandgap of CsPbI₃ can be successfully tuned with the strain variation of −3% to 3%. Furthermore, the electronic structure changes of CsPb(I_1-xBr_x)₃ and CsSn(I_1-xBr_x)₃ with Br concentration, the higher the Br doping concentration, the higher will be the energy band value. We believe that the effective regulation of the energy bandgap can fulfill the requirements of a promising light-harvesting material.

Original language	English
Article number	138219
Journal	Chemical Physics Letters
Volume	763
DOIs	https://doi.org/10.1016/j.cplett.2020.138219
State	Published - 16 Jan 2021
Externally published	Yes

Bibliographical note

Publisher Copyright:
© 2020 Elsevier B.V.

Keywords

CsPb(IBr)
CsSn(IBr)
Density of states
Electric structure
Strain

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2020.138219

Cite this

@article{36ba601f001a4132af9e4258e59be806,

title = "Theoretical study on the electronic and optical properties of strain-tuned CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3",

abstract = "In this work, we investigate the electronic and optical properties of CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3 by using density functional theory. We have proposed the method of strain modulation to efficiently tune the bandgap of CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3 perovskites. Our calculations show that, the bandgap of CsPbI3 can be successfully tuned with the strain variation of −3\% to 3\%. Furthermore, the electronic structure changes of CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3 with Br concentration, the higher the Br doping concentration, the higher will be the energy band value. We believe that the effective regulation of the energy bandgap can fulfill the requirements of a promising light-harvesting material.",

keywords = "CsPb(IBr), CsSn(IBr), Density of states, Electric structure, Strain",

author = "Yuqiao Li and Saad Ullah and Ping Liu and Yongsheng Chen and Lingrui Wang and Yang, \{Shi E.\}",

note = "Publisher Copyright: {\textcopyright} 2020 Elsevier B.V.",

year = "2021",

month = jan,

day = "16",

doi = "10.1016/j.cplett.2020.138219",

language = "English",

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}

TY - JOUR

T1 - Theoretical study on the electronic and optical properties of strain-tuned CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3

AU - Li, Yuqiao

AU - Ullah, Saad

AU - Liu, Ping

AU - Chen, Yongsheng

AU - Wang, Lingrui

AU - Yang, Shi E.

PY - 2021/1/16

Y1 - 2021/1/16

N2 - In this work, we investigate the electronic and optical properties of CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3 by using density functional theory. We have proposed the method of strain modulation to efficiently tune the bandgap of CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3 perovskites. Our calculations show that, the bandgap of CsPbI3 can be successfully tuned with the strain variation of −3% to 3%. Furthermore, the electronic structure changes of CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3 with Br concentration, the higher the Br doping concentration, the higher will be the energy band value. We believe that the effective regulation of the energy bandgap can fulfill the requirements of a promising light-harvesting material.

AB - In this work, we investigate the electronic and optical properties of CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3 by using density functional theory. We have proposed the method of strain modulation to efficiently tune the bandgap of CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3 perovskites. Our calculations show that, the bandgap of CsPbI3 can be successfully tuned with the strain variation of −3% to 3%. Furthermore, the electronic structure changes of CsPb(I1-xBrx)3 and CsSn(I1-xBrx)3 with Br concentration, the higher the Br doping concentration, the higher will be the energy band value. We believe that the effective regulation of the energy bandgap can fulfill the requirements of a promising light-harvesting material.

KW - CsPb(IBr)

KW - CsSn(IBr)

KW - Density of states

KW - Electric structure

KW - Strain

UR - https://www.scopus.com/pages/publications/85098466122

U2 - 10.1016/j.cplett.2020.138219

DO - 10.1016/j.cplett.2020.138219

M3 - Article

AN - SCOPUS:85098466122

SN - 0009-2614

VL - 763

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 138219

ER -