Journal
CHEMICAL PHYSICS LETTERS
Volume 763, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2020.138219
Keywords
CsPb(I1-xBrx)(3); CsSn(I1-xBrx)(3); Electric structure; Density of states; Strain
Funding
- Science and Technique Foundation of Henan Province [182102210516]
- Research Award Fund for Outstanding Yong Teachers in Henan Provincial Institutions of Higher Education [2017GGJS116]
- National Natural Science Foundation of China [11904322, U2032127]
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The electronic and optical properties of CsPb(I1-xBrx)(3) and CsSn(I1-xBrx)(3) were investigated using density functional theory. It was found that the bandgap can be efficiently tuned by strain modulation, and higher bromine doping concentration leads to higher energy band values. The effective regulation of the energy bandgap can potentially meet the requirements of a promising light-harvesting material.
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.
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