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 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

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.

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Keywords

THEORETICAL DESIGNING OF SELENIUM HETEROCYCLIC NON‑FULLERENE ACCEPTORS WITH ENHANCED POWER CONVERSION EFCIENCY FOR ORGANIC SOLAR CELLS: A DFT/TD‑DFT‑BASED PREDICTION AND UNDERSTANDING

Details

Category:: Articles
Type:: artykuły w czasopismach
Published in:: JOURNAL OF MOLECULAR MODELING no. 28,
ISSN: 1610-2940
Language:: English
Publication year:: 2022
Bibliographic description:: Khan M., Haq H., Abbasi S., Syeda S. E. Z., Arshad M.: 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// JOURNAL OF MOLECULAR MODELING -Vol. 28,iss. 8 (2022),
DOI:: Digital Object Identifier (open in new tab) 10.1007/s00894-022-05225-5
Verified by:: Gdańsk University of Technology