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

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.

Automated summary

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.