First-Principles Calculation of the Optoelectronic Properties of Doped Methylammonium Lead Halide Perovskites: A DFT-Based Study
Description
Data accompanied with the paper "First-principles calculation of the optoelectronic properties of doped methylammonium lead halide perovskites: a DFT-based study" consists of two folders: "Raw Data" and "Processed Data". 1. The "Raw Data" folder contains the detailed simulation settings as well as the crystal structures in .pdb format. In order to reproduce the given results one must follow the following steps: 1. Import the crystal structures from the respective .pdb files. 2. Select the CASTEP module in the Materials Studio Software Package 3. Set up the calculation according to the settings provided in the .docx file. 4. Export the results to a .xlsx file 2. The "Processed Data" folder contains the output of the geometry optimisation, optical property and bandstructure calculations implemented according to the procedure mentioned previously. This folder contains three sub-folders: a. Geometry Optimisation Data: This folder provides the .castep output files of geometry optimisation simulations of different orders of dopant atoms placed in MAPbI3 and MAPbBr3 Supercells. These data (as presented and explained in the Supporting Information) were used to determine the ground state configuration of the supercell for each doping concentration used in subseqent optical and bandstructure simulations. b. Refractive Index Data: This folder provides the refractive index in .xlsx files of halide perovskites subdivided into several categories for convenience. They correspond to the figures presented in the manuscript, Figs. 2 - 6. The .xlsx files for refractive index are divided into 4 columns: The first column A is the energy in eV. The second column B is the corresponding value of the real part of the refractive index n. The third column C is the energy in eV The fourth column D is the corresponding value of the imaginary part of the refractive index. c. Band Structure Data: This folder provides band structure .xlsx files and is accompanied by a code used to determine the bandgap. Detailed information on how the effective mass was calculated is also provided in the .docx file. The .xlsx files for band structures are divided into two columns A and B. The first column A is the value of k which is plotted in the x axis of the bandstructure plot. The second column B is the energy of the bands in eV.