Effect of Fe doping on the electronic structure and optical properties of two-dimensional CuI

All the data in this study are calculated using the CASTEP module of Materials studio software. The data folder contains datas of four doping concentrations, all of which are named by concentration percentage. Each concentration folder contains CuI's data in excle format for energy band, state density, partial state density, dielectric function, absorption coefficient, and reflection coefficient.

本研究中所有数据均通过Materials Studio软件的CASTEP模块计算获得。数据文件夹包含四种掺杂浓度的数据，所有数据均以浓度百分比命名。每个浓度文件夹中存有CuI的能带、态密度、分态密度、介电函数、吸收系数及反射系数数据，格式为Excel。