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

Naphthalene diimide based non-fullerene organic solar cells are studied via employing CAM-B3LYP/6-31 G** and omega B97XD/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.

Automated summary

Naphthalene diimide based non-fullerene organic solar cells were studied using density functional theory, resulting in the design of four novel structures with enhanced photovoltaic properties. Analysis included evaluation of reorganization energy, charge mobility, and open circuit voltage, showing improved optoelectronic properties for further solar cell device construction.