Novel Star‐Shaped Benzotriindole‐Based Nonfullerene Donor Materials: Toward the Development of Promising Photovoltaic Compounds for High‐Performance Organic Solar Cells

Abstract

The development of novel photovoltaic materials for solar cell applications is a fascinating area of current research. Star‐shaped materials with promising photovoltaic features have attracted scientists for boosting the progress of organic solar cells (OSCs). Herein, seven novel star‐shaped molecules (DA1‐DA7) are developed quantum chemically from the experimentally synthesized BTI(2 T‐DCV‐Hex)3 molecule. The open‐circuit voltage (Voc), transition density matrix heat maps, density of state (DOS), overlap DOS, frontier molecular orbital, UV−visible, binding energy (Eb), hole (λh) and electron (λe) reorganizational energy, and highest occupied molecular orbital (HOMO)donor−lowest unoccupied molecular orbital (LUMO)PC61BM charge transfer analysis are performed to explore the optoelectronic properties. Newly developed molecules exhibit promising optoelectronic features with reduced energy gap (2.43−1.97 eV), transition energy (1.89−1.45 eV), λe (0.00149328−0.00101405 Eh), λh (0.0066471−0.0028843 Eh), broadened λmax (655−856 nm), and high Voc (2.07−1.65 V), as compared with reference BTI(2 T‐DCV‐Hex)3 values 2.82 eV, 2.28 eV, 0.00176501 Eh, 0.0060877 Eh, and 544 nm, 1.65 V, respectively. The developed molecules have proficient hole and electron transfer mobilities and can serve as best candidates when blended with PC61BM film. These eye‐catching results recommend the novel star‐shaped compounds for future development of high‐performance OSCs.

Impact of end‐capped engineering on the optoelectronic characteristics of pyrene‐based non‐fullerene acceptors for organic photovoltaics

“…TDMs provide a detailed overview of the electronic transition and a 3D map of electron–hole pairs. In addition, TDMs offer a deep insight into the coherence length and delocalization process of tailored molecules [52, 53]. The localization of electron–hole interactions between excited states and electronic excitation between donor and acceptor groups can all be estimated using the TDM analysis.…”

In Silico Designing of Thieno[2,3-b]thiophene Core-Based Highly Conjugated, Fused-Ring, Near-Infrared Sensitive Non-fullerene Acceptors for Organic Solar Cells

“…The density of states (DOS) and optical density of states (ODOS) analyses are also carried out to strengthen the FMO at DFT/MP1PW91/6-31G­(d,p). It can forecast the percentage contribution value for all the fragments present in the molecule. , It also gives important information about charge distribution Figure represents the percentage impact of the donor and acceptor sections in each molecule.…”

“… 36 , 37 It also gives important information about charge distribution. 38 Figure 4 represents the percentage impact of the donor and acceptor sections in each molecule. Regarding FUIC, 84.7% of the contribution was from donors and 15.3% from acceptors in the case of HOMO.…”

Photovoltaic and Optical Characterization of Organic Heterocyclic 6,6′‐Dibromoindigotin Crystal Under Changing Solvent Polarity by DFT Analysis

“…It can have a significant impact on its PV and optical properties, and geometry optimization can help to identify the optimal structure for these applications. [ 48 ] By optimizing the geometry, we can determine the most stable and energetically favorable arrangement of atoms within the material. This can have a significant impact on the electronic structure and optical properties of the material, such as its bandgap, absorption spectrum, and exciton binding energy.…”