화학공학소재연구정보센터
Chemical Physics Letters, Vol.687, 19-22, 2017
First principles study on mixed orthorhombic perovskite CH3NH3Pb(I1-xBrx)(3)
Chemically tuned inorganic-organic hybrid halide perovskites based on iodine and bromine halide anions have been studied using first-principles calculations. Firstly, our results show that the volume of CH3NH3Pb(I1-xBrx)(3) decreases linearly with the concentration of Br ions, and the band gap can be tuned from 1.9 eV to 2.3 eV by substituting I with Br, resulting in the shift of absorption onset from 650 nm (1.9 eV) to 540 nm (2.3 eV). Secondly, our calculations show that the color of crystal can be tuned from wine to yellow by substituting I with Br. (C) 2017 Elsevier B.V. All rights reserved.