Towards Development of High-Performance Perovskite Solar Cells Based on Pyrrole Materials for Hole Transport Layer by Using Computational Approach

Author:

Rafiq Mahira1,Mahr Muhammad Shabir2,Imran Rida1,Shaban Mohamed34,Al-Saeedi Sameerah I.5,Hasanin Tamer H. A.6,Salim Maham1,Ibrahim Mahmoud A. A.78

Affiliation:

1. Department of Chemistry, University of Agriculture, 38000 Faisalabad, Pakistan

2. Department of Physics, University of Agriculture, 38000 Faisalabad, Pakistan

3. Department of Physics, Faculty of Science, Islamic University of Madinah, Madinah 42351, Saudi Arabia

4. Nanophotonics and Applications (NPA) Lab, Physics Department, Faculty of Science, Beni-Suef University, Beni-Suef 62514, Egypt

5. Department of Chemistry. Collage of Science, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh 11671, Saudi Arabia

6. Department of Chemistry, College of Science, Jouf University, Sakaka P. O. Box 2014, Saudi Arabia

7. Department of Chemistry, Faculty of Science, Minia University, Minia 61519, Egypt

8. School of Health Sciences, University of KwaZulu-Natal, Westville, Durban 4000, South Africa

Abstract

Perovskite solar cells (PSCs) have emerged as innovative materials in advanced photovoltaic technology due to their enhanced efficiency and good stability. While considering role of dopant materials in HTMs especially Spiro-OMeTAD through previous studies, a bi-functional dopant named PFPPY has been brought into special attention. Based on framework of experimentally synthesized PFPPY, five dopant molecules (P1–P5) have been designed through structural alterations at peripheral sites. These newly developed molecules, sharing a common core i.e. 1,4-dihydropyrrolo[3,2-b]pyrrole (PPY), were then theoretically studied and related to reference via computational approach. Distribution of frontier molecular orbitals (FMOs) along with density of states, spectral properties, reorganizational energies, binding energy, and transition density matrix analysis was practiced at [Formula: see text]B97XD functional using DFT and TD–DFT methodology. Bathochromic shift of absorption (in dichloromethane) was clearly observed for all designed dopants (P1–P5) than reference PFPPY which sets the ways for reduced optical band gaps ([Formula: see text]. The energy gaps ([Formula: see text] of these five novel designed materials were found to be lesser comparaed to PFPPY which leads to excellent ICT properties. Of all dopant molecules, highest dipole moment (6.511401 D) possessed by P4 is credited to its maximum absorption peak (1008 nm) in infrared region. However, greater hole transfer rate was disclosed by P1 relative to other designed dopants because of its lowest reorganization energy values. According to above computed results, we expect that molecular engineering of pyrrole-based dopant molecules (P1–P5) will allow them to act as promising HTMs. Conclusively, these molecules have potential to substitute PFPPY and are highly recommend in photovoltaic field for future work.

Funder

Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia

Publisher

World Scientific Pub Co Pte Ltd

Subject

Computational Theory and Mathematics,Physical and Theoretical Chemistry,Computer Science Applications

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