Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

Alvina Rasool; Saba Zahid; Muhammad Ans; Shabbir Muhammad; Khurshid Ayub; Javed Iqbal

doi:10.1021/acsomega.1c05504

Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

ACS Omega. 2021 Dec 30;7(1):844-862. doi: 10.1021/acsomega.1c05504. eCollection 2022 Jan 11.

Authors

Alvina Rasool¹, Saba Zahid¹, Muhammad Ans¹, Shabbir Muhammad², Khurshid Ayub³, Javed Iqbal^{1

4}

Affiliations

¹ Department of Chemistry, University of Agriculture, Faisalabad 38000, Pakistan.
² Department of Physics, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
³ Department of Chemistry, COMSAT University, Abbottabad Campus, KPK, Islamabad 22060, Pakistan.
⁴ Punjab Bio-energy Institute, University of Agriculture, Faisalabad 38000, Pakistan.

Abstract

This quantum mechanical study focuses on the designing of twelve (MPAM1-MPAM12) bithieno thiophene (BTTI) central core-based small molecules to explore optoelectronic properties as donor candidates for organic solar cells (OSCs) and hole transport materials (HTMs) accompanied by enhanced charge mobility for perovskite solar cells (PSCs). MPAM1-MPAM6 have been designed by the substitution of thiophene-bridged end-capped acceptors on both side terminals of reference (MPAR). MPAM7-MPAM12 are tailored by adopting the same tactic on one side terminal only. MPW1PW91/6-311G (d,p) has been employed for all computational simulations. MPAM12 revealed the highest λ_max at 639 nm in dichloromethane (DCM) solvent with the lowest E _g of 1.78 eV and dipole moment (20.74 D) in the solvent phase, showing excellent miscibility as compared to the reference. All designed chromophores (MPAM1-MPAM12) demonstrated higher estimated V _OC and power conversion efficiency (PCE) when compared to MPAR, suggesting their prominent operational efficiency. Among all, MPAM4 manifested the highest PCE (47.86%). MPAM2 portrayed the highest electron mobility (0.0041573 eV) and MPAM3 exhibited the highest hole mobility (0.0047178 eV). The outcomes highlight the adequacy of the planned strategies, paving a new route for the development of small-molecule HTMs for PSCs and donor contributors for OSCs.