Computational method on highly efficient D-π-A-π-D-based different molecular acceptors for organic solar cells...

Area of Science:

• Materials Science
• Organic Electronics
• Computational Chemistry

Background:

• Organic solar cells (OSCs) require efficient non-fullerene acceptors (NFAs) for improved performance.
• Non-linear optical (NLO) materials are crucial for advanced photonic applications.
• Tuning molecular structure is key to optimizing optoelectronic and NLO properties.

Purpose of the Study:

• To design and computationally investigate novel D-π-A-π-D molecular structures (BT-A1 to BT-A8) for OSCs and NLO applications.
• To analyze the electronic, photovoltaic, and optoelectronic properties of these new molecules.
• To evaluate their potential for high-performance organic electronic devices and NLO applications.

Main Methods:

• Time-dependent density functional theory (TD-DFT) calculations were employed.
• Analysis included absorption spectra, HOMO/LUMO stability, electron density, and intramolecular charge transfer (ICT).
• Binding energy (Eb), density of states (DOS), noncovalent interactions (NCIs), and reduced density gradient (RDG) were calculated.

Main Results:

• Molecules BT-A1 to BT-A8 exhibit strong absorbance (408-721 nm) and high electron transfer contribution (87-96%).
• Calculated power conversion efficiencies (PCEs) and open-circuit voltages (Voc) (1.52-2.13 eV) are competitive.
• BT-A2, BT-A6, and BT-A7 show significant non-linear optical (NLO) activity due to their polarizability (α) and hyperpolarizability (β).

Conclusions:

• The designed molecules demonstrate superior optoelectronic properties and charge transport capabilities.
• Compounds BT-A1 to BT-A8 are promising candidates for high-performance organic solar cells.
• Selected molecules exhibit excellent non-linear optical properties, suitable for NLO applications.