########################################################## # Origin of Low Carrier Mobilities in Halide Perovskites # ########################################################## # S. Poncé, M. Schlipf, and F. Giustino, ACS Energy Lett. 4, 456 (2019) Important note: all the python scripts use Python 2. Update to Python 3 should be easy. The Data folder is organized as follow: 1) Report-Ponce2019.pdf - Additional tests for GW, effective masses etc on cubic CsPbBr3, CsPbI3, and CsSnI3. In particular the use of no semicore in the psp, partial semicore or full semicore is investiguated. 2) validation_scattering_rates - Data to reproduce Figure S3 which compares the ab-initio scattering rates along high-symmetry directions with the analytical model. * FIGS3.py - Script to plot Fig. S3. Note the script uses python2 so you need "python2 FIGS3.py" The scripts also gives the values of Table S4. * data-1K-0meV - Folder with the scattering rate data for MAPbI3 at 1K * data-50K-0meV - Folder with the scattering rate data for MAPbI3 at 50K * data-150K-0meV - Folder with the scattering rate data for MAPbI3 at 150K * data-300K-0meV - Folder with the scattering rate data for MAPbI3 at 300K * CsPbI3-MA-scat - Folder with scattering data for CsPbI3 which contains EPW input and outputs and some python scripts for extrapolation to 0 meV smearing. The folder also contains scripts to compare the mobility obtained with the model and direct calculations. * GaN-scat - Folder with scattering rate data for GaN at 1K, 150K and 300K. Note1: Due to high computational cost, the ab-initio scattering rate shown in Fig S3 and computed with EPW for MAPbI3 were done at the DFT level. The mobility is then computed with the validated model using the GW bandstructure. Therefore to compare with the EPW data of Fig. S3 we used the DFT computed effective masses for MAPbI3 and since MAPbI3 is slightly anisotropic we used the following anisotropic DFT values. For MAPbI3 electrons, we used 0.14 in the GX direction and 0.11 in the GY direction. For MAPbI3 hole, we used -0.15 for GX and -0.14 for GY. Note that in Table S2 we report the isotropic average of the effective masses along the GX, GY and GZ directions. However in the case of CsPbI3 (cheaper), we did the reference EPW calculations at the GW-sc-kdep level (\Delta k not \Delta_nk) and therefore used the corresponding effective mass at the R-point (which are isotropic): CsPbI3 electron, we used 0.167 CsPbI3 hole, we used -0.156 Note2: We use the convention GX = 2*pi/a and not pi/a. 3) structures - Data to obtain the Figure 2 of the main manuscript with VESTA structure, electronic and phonon bandstructure * FIGURE2.py - script to obtain the figure 2 using python2 * MAPbI3-GW-kdep-eff-mass-core - folder with the GW MAPbI3 electronic bandstructure * phonons - folder with MAPbI3 phonons including all the phonon modes which are symmetrized. 4) eff_mass - Data regarding calculation of effective masses * MAPbI3-GW-kdep-eff-mass-core-G0W0 - Contains the BS along high-symmetry directions and the BS-GW3.py to plot the bandstructure and also compute the effective mass. * GaN-DFT-eff-mass - DFT effective mass for GaN * GaN-G0W0-eff-mass - G0W0 effective mass for GaN 5) mob_map - Data to get the mobility map from Fig. 4 of the main manuscript. * mobility_map.py - script to get the mobility map. The script also reports the value of mobility and other parameters. Note: The mobility map was updated in the Erratum https://pubs.acs.org/doi/10.1021/acsenergylett.9b01642 The scale of Figure 4A was missing e/ℏ as well as a Bohr to centimeter square conversion factor, yielding a total 23.5 factor. 6) mobility - This folder allows to reproduce Figure 1 of the main manuscript. * FIG1.py - this scipt allows to get Fig. 1 of the main manuscript and also contains the calculations made to obtained the ionized impurity but not the calculations for the SERTA mobility. * mob_model.py - this script allows to compute the hole mobility of MAPbI3 using the multi-phonon Frohlich model. The electron mobility is obtained by changing the variable bandI = 1 * epw-exp-PBE-mid-* - various BS test used by the BS-GW3.py script. All the folders contain a python script to compute the effective mass. 7) CsPbBr3 - Some data on the cubic CsPbBr3 * yambo-exp-PBE-core - Various GW Yambo calculation including the scripts required to to the self-consistent GW on eigenvalues Note: there might be a factor 2 error in the effective mass calculation in these scripts. 8) CsPbCl3 - Some data on the cubic CsPbCl3 * yambo-exp-4x4x4 - GW Yambo calculations 9) spectral_decomposition - Folder with the data to reproduce Fig. 3 of the main manuscript with the spectral decomposition. You can now (EPW v5.4) use the iverbosity = 3 variable in EPW to get the mode resolved data. * FIG3.py - Script to produce the Fig. 3 of the main manuscript. * CsPbI3-eliash - Spectral decomposition data for CsPbI3 * data-300K-1meV-kBT-eliash - Spectral decomposition data for MAPbI3 * GaN-eliash - Spectral decomposition data for GaN. The folder contains a script to compute the cumulative spectral integral. * Various VESTA plots of the atom displacements.