Structural, electronic and optical properties of CsPbX3 (X = Cl, Br, I) for energy storage and hybrid solar cell applications

Organic-Inorganic perovskites CsPbX3 (X = Cl, Br, I) are investigated for their potential ability and use as solar cells and energy storage materials, using density function theory, generalized gradient approximation and modified Becke-Johnson (TB-mBJ) exchange potential. Structural analysis shows that the lattice constant and unit cell volume varies when CsPbX3 (X = Cl, Br, I) change from cubic phase to tetragonal and orthorhombic structures. The electronic properties show that CsPbCl3, CsPbBr3 and CsPbI3 all are semiconductor in with bandgap between 0.79 eV and 2.54 eV. It is also observed that the bandgap changes when the structure changes. Optical properties show that these materials have a good absorption ability of photons due to their narrow bandgaps. The real epsilon(1)(omega) and imaginary epsilon(2)(omega) parts of their dielectric functions show that CsPbCl3, CsPbBr3 and CsPbI3 also possess a great ability of retaining the energy it absorbs. These properties make them very suitable for solar cells and energy storage applications. These materials also behave as superluminescent material at high photon energy. (C) 2017 Elsevier B.V. All rights reserved.