The data for "Origin of the enhanced nonradiative recombination in Bi-doped MAPbBr3"
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# The data for "Origin of the enhanced nonradiative recombination in Bi-doped MAPbBr3" ``` Authors: Jing Huang, Federico Brivio, Xie Zhang, and Jun Kang DOI: https://doi.org/10.1103/h6rg-fv5m Date: 2025-05-16 ``` This repository contains input and output files for calculations related to MAPbBr3 and associated defects, as referenced in the main text. Below is a detailed description of each file or directory. ## Files and Directories - **`unit_HSE.vasp`** The optimized orthorhombic unit cell for MAPbBr3. - **`INCAR_{opt/sct}`** VASP input files for: - `opt`: Structural optimization calculations. - `sct`: Self-consistent calculations. - **`formation_energies.dat`** Contains defect formation energies (in eV) for defects, with the Fermi level set to 0. *Relevant to Figures 1 and 3 in the main text.* - **`Bi_e-p_nonrad.zip`** Data for nonradiative capture calculations for Bi_Pb: - `capture.dat`: Nonradiative capture coefficients for Bi_Pb (*Figure 2(c)*). - `np_excited.dat`: Configuration coordinate diagram data for the excited state (*Figure 2(b)*). - `np_ground.dat`: Configuration coordinate diagram data for the ground state (*Figure 2(b)*). - **`Br_e-p_nonrad.zip`** Similar to `Bi_e-p_nonrad.zip`, but for Br_i. *Relevant to Figure 5(a) in the main text.* - **`Bi_e-p_strs_input.zip`** Input files for potential energy surface calculations for Bi_Pb: - `INCAR`: VASP input file for potential surface calculations. - `POSCAR` (in subfolders): Linearly interpolated or extrapolated structures between $Q = 0$ and $Q = \Delta Q$. - `CONTCAR_{minus/neutral/plus}.vasp`: Optimized structures for different charge states. - **`Br_e-p_strs_input.zip`** Similar to `Bi_e-p_strs_input.zip`, but for Br_i. *Relevant to Figures 4(b-c) in the main text.* ## Contact If you have any questions or need further clarification, please feel free to reach out: **Email**: [jinghuang@csrc.ac.cn](mailto:jinghuang@csrc.ac.cn)
