Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding

Muhammad Shahzeb Khan; Hameed Ul Haq; Saira Abbasi; Shan E Zehra Syeda; Muhammad Arshad

doi:10.1007/s00894-022-05225-5

Theoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding

J Mol Model. 2022 Jul 23;28(8):228. doi: 10.1007/s00894-022-05225-5.

Authors

Muhammad Shahzeb Khan¹, Hameed Ul Haq², Saira Abbasi³, Shan E Zehra Syeda¹, Muhammad Arshad⁴

Affiliations

¹ Department of Chemistry and Technology of Functional Materials, Faculty of Chemistry, Gdansk University of Technology, Narutowicza 11/12, 80-233, Gdansk, Poland.
² Faculty of Chemistry, Department of Process Engineering and Chemical Technology, Gdansk University of Technology, G. Narutowicza St. 11/12, 80-233, Gdansk, Poland.
³ Department of Architecture and Urban Planning, Gdańsk University of Technology, Narutowicza 11/12, 80-233, Gdansk, Poland.
⁴ Department of Chemistry, National Sun Yat-Sen University, 70 Lien-Hai Road, Kaohsiung, 80424, Taiwan. arshadkhanbaloch214@gmail.com.

PMID: 35871243
DOI: 10.1007/s00894-022-05225-5

Abstract

In this study, we have designed and explored a new series of non-fullerene acceptors for possible applications in organic solar cells. We have designed four molecules named as APH1 to APH4 after end-capped modification of recently synthesized Y6-Se-4Cl molecule. Density functional theory and time dependent-density functional theory have been employed for computing geometric and photovoltaic parameters of the designed molecules. Designed molecules have displayed high values of fill factor and FF%. Further, high mobility of electrons and holes between metal electrodes are also noted for designed molecules. Good values of open circuit voltage enhance the power conversion efficiency in the APH1-APH4. Frontier molecular orbitals analysis and excitation energy values suggested easy transportation of charges between molecular orbitals. Moreover, red-shifting in the absorption spectrum with high oscillating strength is also noted in APH1 to APH4 as compared to reference molecules. Results of different opto-electronic and photovoltaic parameters recommended that APH1 to APH4 are effective contributors for the development of high performance organic solar cells.

Keywords: DFT; FF; PCE; Selenium heterocyclic NFAs; Voc.