Electronic Band Structure and Density of States Analysis of Electron Transport Materials for Perovskite Solar Cells

Abstract

For investigating the atomic-scale calculation of perovskite solar cells (PSCs), a detailed model of interaction between the electrons and the junctions is very essential. Such atomicscale level analysis is based on the quantum mechanical model. Therefore we need a Schrödinger equation which involves all the electrons with the associated junction potential. Here we consider the Schrödinger equation and solving it by full-potential linearized augmented plane wave (LAPW) method in Wien2k code through the Density Functional Theory (DFT). We have used generalized gradient approximation (GGA) given by Perdew-Burke-Ernzerhof (PBE) for the electronic band structure and Density of States (DOS) calculation of TiO2 and ZnO which are used in perovskite solar cell as the electron transport layer. We obtained the value of the energy bandgap as ~2.934 eV for TiO2 and ~3.119 eV For ZnO. We also determined the value of Fermi energy for both of the material. Finally, we compare the transport properties of TiO2 and ZnO by analyzing their band structure and DOS diagrams.