Terthiophene based non-fused electron acceptors for efficient organic solar cells

Theoretical framework for achieving high Voc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics

“…Zhu and coworkers revealed through experiments that the A3T-5 molecule shows l max value at 652 nm in chloroform. 35 In our investigation, l max values obtained by using B3LYP, CAM-B3LYP, MPW1PW91, and wB97XD approaches were 716, 560, 681 and 541 nm, correspondingly, as shown in Fig. 2.…”

“…The reason for such high planarity of all these nonfused OSC molecules is the presence of non-covalent S/O interactions between adjacent thiophene subunits, making them more stable. 35,55 The bond angle between neighboring C-C atoms of donor and acceptor subunits is the same, i.e., 1.41 Å in the case of all the molecules under study. This value lies in between the typical C-C and C]C bond lengths.…”

“…It is a non-fused fullerene-free electron acceptor material with 0.85 V open circuit voltage and 7.03% power conversion efficiency with PBDB-TF donor material. 35 It can be noticed that these factors can be improved. A3T-5 molecule is highly stable, so it can be fruitful to boost its photovoltaic efficiency by bringing about some suitable adoptions in its structure using computational techniques.…”

Recent progress in non-fused ring electron acceptors for high performance organic solar cells

“…Besides the 4T backbone, A3T-2 and A3T-5 with the terthiophene backbone were also designed and provided moderate PCEs of 6.20% and 7.03%, respectively. 91 Recently, Hou et al further modulated the π-linking bridge of 4T based NFREAs by replacing the thiophene π-bridge with the electron-withdrawing BTz unit and synthesized three wide bandgap NFREAs named GS-OEH, GS-OC6 and GS-ISO. 92 Compared with GS-OEH and GS-OC6, GS-ISO demonstrates much stronger crystallinity, thus leading to a smaller energetic disorder, effectively extended exciton diffusion coefficient and higher electroluminescence external quantum efficiency.…”

Effect of terminal fluorine substitution of a nonfullerene small molecular acceptor on the thermal stability of organic solar cells

“…[16][17][18] From ITIC to Y6, many molecular design strategies of NFSMAs have been proposed to adjust the photoelectric properties of NFSMAs, and thus elevated the PCEs of OSCs. 19,20 These strategies can be roughly divided into three parts: the design of the central conjugate skeleton, [21][22][23][24] the modification of terminal groups, [25][26][27] and the adjustment of the alkyl side chain. [28][29][30][31][32] Among these strategies, the modification of terminal groups is one of the most employed design strategies because the terminal groups provide important p-p stacking between NFSMAs.…”