Supporting Information. Computational study of dopant free hole transporting materials based on nitrogen heterocyclic π-linkers for perovskite solar cells.

Supplementary data for the article: "Computational study of dopant free hole transporting materials based on nitrogen heterocyclic π-linkers for perovskite solar cells." 

This repository comprises various essential components, including Cartesian coordinates, input files, properties files generated by Orca, and a Python script enabling the complete recreation of the results.

The repository contains four main types of files:

1. Orca Inputs: These are utilized to compute properties of hole transporting materials associated to the power efficiency conversion of perovskite solar cells, such as reorganization energies, chemical reactivity parameters and transfer integrals.
2. DFTB+ Inputs: These files facilitate the optimization of molecular structures using the tight-binding method DFTB3-3ob-MBD.
3. Optimized Conformers:  Each file contains a set of conformers (xyz format) obtained through the global optimization procedure conducted with CREST.
4. Python Script: This script calculates transfer integrals using the DIPRO method.

Additionally, the repository includes r2scan-3c Orca gradient files (which encompass energy, gradient, and Cartesian coordinates in Bohr units), DFTB3-3ob-MBD optimized geometries and properties files generated by Orca during the reorganization energy calculation step.

Requirements

To effectively utilize the contents of this repository, ensure you have the following:

• The latest release of Orca, which can be downloaded for free from the official site: https://orcaforum.kofo.mpg.de/
• Python, along with the cclib library, available at https://cclib.github.io. Ensure you have Python (version 3.7 or higher) and NumPy (version 1.15 or higher) installed.
• The latest releases of CREST and xtb, both accessible from the Grimme Lab GitHub page: https://github.com/grimme-lab
• The most recent version of DFTB+, which can be obtained from DFTB+ Official Site: https://dftbplus.org

These requirements are necessary for replicating and utilizing the results and functionalities provided by the repository effectively.

Python script

The python code files extract the data from Orca file output and perform the matrix and vector products to calculate and display the transfer integral.

The python script require three arguments: the momomer A and B and dimer orca output files:

     python Jeff-hole.py A.out B.out dimer.out

Acknowledgments

Raul Flores acknowledges CONAHCYT for the postdoctoral fellowship (CVU: 365229). The authors gratefully acknowledge the computing time granted by LANCAD and CONAHCYT on the supercomputer Miztli at DGTIC UNAM.