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Tuning the absorption and optoelectronic properties of naphthalene diimide based solar cells with non-fullerene acceptors

Usman Ali, Amina Tariq, Adeela Kiran, Faheem Abbas, and Muhammad Tahir Khalil

Beijing National Laboratories for Molecular Sciences, Key Laboratories of Organic Solids, Institute of Chemistry Chinese Academy of Sciences, Beijing, People’s Republic of China



Received: 6 January 2021  Accepted: 20 April 2021


Naphthalene diimide based non-fullerene organic solar cells are studied via employing CAM-B3LYP/6-31 G** and ωB97XD/6-31 G** series of density functional theory and designed four novel structures with better photovoltaic properties in contrast with reference molecule. During simulation analysis, ground and excited state geometries, together with dipole moment, electron and hole mobilities and absorption spectra were analyzed. Meanwhile, stability of energy orbitals, % electron transport contributions, oscillating strength and open circuit voltages were also evaluated. Reorganization energy directly relates with mobility of charged species. Low reorganization energy of ND-2 and ND-1 displayed high electron and hole transport mobilities, respectively. Open circuit voltages of designed molecules are also higher than reference molecule which enlightened their enhanced and tuned optoelectronic properties toward further construction of solar cell devices.

Graphic abstract

Tuned absorption spectra of designed NDI based non-fullerene solar cells.

Keywords: Dipole moment; Electron withdrawing groups; Non-fullerene acceptors; Naphthalene diimide; Optoelectronic properties

Full paper is available at

DOI: 10.1007/s11696-021-01671-2


Chemical Papers 75 (8) 4327–4336 (2021)

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