First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells

Muhammad Usman Khan; Riaz Hussain; Muhammad Yasir Mehboob; Muhammad Khalid; Muhammad Ali Ehsan; Abdul Rehman; Muhammad Ramzan Saeed Ashraf Janjua

doi:10.1016/j.saa.2020.118938

First theoretical framework of Z-shaped acceptor materials with fused-chrysene core for high performance organic solar cells

Spectrochim Acta A Mol Biomol Spectrosc. 2021 Jan 15:245:118938. doi: 10.1016/j.saa.2020.118938. Epub 2020 Sep 12.

Authors

Muhammad Usman Khan¹, Riaz Hussain², Muhammad Yasir Mehboob³, Muhammad Khalid⁴, Muhammad Ali Ehsan⁵, Abdul Rehman⁶, Muhammad Ramzan Saeed Ashraf Janjua⁷

Affiliations

¹ Department of Chemistry, University of Okara, Okara 56300, Pakistan; Department of Applied Chemistry, Government College University, Faisalabad 38000, Pakistan.
² Department of Chemistry, University of Okara, Okara 56300, Pakistan. Electronic address: riazhussain@uo.edu.pk.
³ Department of Chemistry, University of Okara, Okara 56300, Pakistan.
⁴ Department of Chemistry, Khwaja Fareed University of Engineering & Information Technology, Rahim Yar Khan 64200, Pakistan.
⁵ Center of Research Excellence in Nanotechnology (CENT), King Fahd University of Petroleum & Minerals, Dhahran 31261, Saudi Arabia.
⁶ Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
⁷ Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia. Electronic address: Janjua@kfupm.edu.sa.

PMID: 32971344
DOI: 10.1016/j.saa.2020.118938

Abstract

Chrysene core containing fused ring acceptor materials have remarkable efficiency for high performance organic solar cells. Therefore, present study has been carried out with the aim to design chrysene based novel Z-shaped electron acceptor molecules (Z1-Z6) from famous Z-shaped photovoltaic material FCIC (R) for organic photovoltaic applications. End-capped engineering at two electron-accepting end groups 1,1-dicyanomethylene-3-indanone of FCIC is made with highly efficient end-capped acceptor moieties and impact of end-capped modifications on structure-property relationship, photovoltaic and electronic properties of newly designed molecules (Z1-Z6) has been studied in detail through DFT and TDDFT calculations. The efficiencies of the designed molecules are evaluated through energy gaps, exciton binding energy along with transition density matrix (TDM) analysis, reorganizational energy of electron and hole, absorption maxima and open circuit voltage of investigated molecules. The designed molecules exhibit red-shift and intense absorption in near-infrared region (683-749 nm) of UV-Vis-NIR absorption spectrum with narrowing of HOMO-LUMO energy gap from 2.31 eV in R to 1.95 in eV in Z5. Moreover, reduction in reorganization energy of electron from 0.0071 (R) to 0.0049 (Z5), and enhancement in open circuit voltage from 1.08 V in R to 1.20 V in Z5 are also observed. Twisted Z-shape of designed molecules prevents self-aggregation that facilitates miscibility of donor and acceptor. Low values of binding energy, excitation energy, and reorganizational energy (electron and hole) suggest that novel designed molecules offer high charge mobilities as compared to FCIC. Our findings indicate that these novel designed molecules can display better photovoltaic parameters and are suitable candidates if used in organic solar cells.

Keywords: Acceptor modifications; Chrysene core; Density functional theory (DFT); Organic solar cells; Photovoltaic properties; Z-shaped.