Materials with nonlinear optical properties have significant applications in nuclear science, biophysics, medicine, chemical dynamics, solid physics & materials science. We show how π bridges, donors & acceptors can be reconfigured to improve optical properties.

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Three dimensional (3D) acceptor‐donor‐acceptor (A−D‐A) type small molecules (M1, M2, M3 and M4) are theoretically investigated for optoelectronic properties. The designed molecules contain spirobifluorene as core unit linked with end capped acceptors through four four thieno‐[3,2‐b]Thiophene (TT) units. The end capped acceptors are (3‐methyl‐2‐thioxothiazolidin‐4‐one) (M1), 2‐(2‐ethylidene‐5,6‐difluoro‐3‐oxo‐2,3‐dihydroinden‐1‐ylidene)malononitrile (M2), 2‐(3‐ethyl‐4‐oxothiazolidin‐2‐ylidine)malononitrile (M3) and 2‐(2‐ethylidene‐5,6‐dicyano‐3‐oxo‐2,3‐dihydroinden‐1‐ylidene)malononitrile (M4). The photovoltaic parameters of the designed molecules are compared with the recently reported reference compound R. Among all designed molecules, M4 is a low energy gap material (2.28 eV), broad absorption which is attributed to excellent communication between strong electron withdrawing end capped acceptors through extended conjugation. All newly designed molecules have lower binding energy as compared to reference molecule R which results in higher exciton dissociation in excited state. The reorganization energy calculations indicate good charge transfer ability of the designed molecules. M4 shows the lowest λe (0.0022) value with respect to the reference molecule R (0.034) which signifies its enhanced electronic transport behavior. The calculated open circuit voltages (Voc) ranges from 1.97 to 2.36 eV, 2.11 to 2.49 eV and 1.9 eV to 2.28 eV with respect to three different well known donor materials PTB7‐Th, PBDB−T and P3HT, respectively.

The increasing demand of energy expedited the development of efficient photovoltaic materials.Herein, five push‐pull donor materials (D1‐D5) having N,N‐diethylaniline as donor moiety and rhodanine‐3‐acetic as acceptor group are designed to be used as donor molecules in organic solar cells (OSCs). The bridging core modification of recently synthesized MR3 molecule (reference R) has been made with different π‐spacers namely thiazole (B1), thieno[3,2‐b]thiophene (B2), thiazolo[5,4‐d] thiazole (B3), 2‐(thiophen‐2‐yl)thiophene (B4) and 5‐(thiazol‐5yl)thiazole (B5). The structure–property relationship is studied and influence of bridging core modifications on photovoltaic, photophysical and electronic properties of D1‐D5 are calculated and compared with reference R.The DFT and TDDFT calculations have been performed for the estimation of frontier molecular orbital (FMO) analysis, density of states (DOS) graphs, reorganization energies of electron and hole, open circuit voltage, photophysical characteristics, transition density matrix (TDM) surfaces and charge transfer analysis.Designed molecules exhibit better and comparable optoelectronic properties than synthesized reference molecules. Among all investigated molecules, D5 is proven as best candidate for OSCs application due to its promising photovoltaic properties including lowest band gap (2.24 eV), small electron mobility (λe=0.0056 eV), small hole mobility (λh=0.0046 eV), low binding energy (Eb=0.21 eV), highest λmax values 610.76 nm (in gas) 670.22 nm (in acetonitrile) and high open circuit voltage (Voc=1.17 V) with respect to HOMOdonor–LUMOPC61BM. This theoretical framework demonstrates that bridging core modification is a simple and effective alternative strategy to achieve the desirable optoelectronic properties. Furthermore, conceptualized molecules are superior and thus are recommended to experimentalist for out‐looking future developments of highly efficient solar cells.

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