Cubic methylammonium lead chloride perovskite as a transparent conductor in solar cell applications: An experimental and theoretical study

Abstract

The cubic methylammonium lead chloride (CH₃NH₃PbCl₃) perovskite has been investigated as a transparent conductor using the experimental method and well-known density functional theory (DFT). The X-ray diffraction (XRD) of the as-prepared film confirms the good crystallinity and cubic phase of the material. The lattice constants are calculated from XRD data and compared with the lattice constants predicted employing DFT. The bandgap of the film has been studied to investigate the electronic properties and compared with the calculated bandgap of bulk CH₃NH₃PbCl₃ using DFT. In both the cases, the bandgap has been found to be direct in nature. Also, the partial and total density of states (PDOS and TDOS) have been discussed in detail. Further, the effective mass of electrons and holes are analyzed along the high symmetry points in the brillouin zone. The UV-VIS-NIR spectrometer has been used to measure the transmittance and reflectance of CH₃NH₃PbCl₃ film and established that films are highly transparent in visible and near IR regions. The optical properties such as dielectric functions, refractive index and absorption coefficients of bulk CH₃NH₃PbCl₃ perovskite have been calculated in the energy range 0-5 eV. All the calculated parameters are compared with the available experimental, and the theoretical state of art results and a fair agreement has been obtained between them.