Enriching NLO efficacy via designing non-fullerene molecules with the modification of acceptor moieties into ICIF2F: an emerging theoretical approach

Abstract

Non-fullerene (NF)-based compounds have attracted much attention as compared to fullerene-based materials because of their promising optoelectronic properties, lower synthetic cost and greater stability.

Synthesis, nonlinear optical analysis and DFT studies of D–π–D and A–π–A configured Schiff bases derived from bis-phenylenediamine

“…The LUMO-HOMO band gap is utilized to calculate the GRDs. The results of these indices, such as ionization potential (I), 35 electron affinity (EA), global hardness (h), 36 global electrophilicity (u), 37 electronegativity (X), 38 global soness (s), and chemical potential (m) 39 are estimated with the help of eqn ( 5)- (11), and their outcomes are tabulated in Table 2.…”

“…NLO materials formed from the organic networks have become the focus of recent research. [11][12][13] The unique property of NLO materials is the transfer of intramolecular charge transfer (ICT) from electron donating to electron accepting moieties through conjugation links. [14][15][16] Experimental and computational data suggest that introducing strong donor (D) and acceptor (A) parts on paradoxical edges of the spacer, i.e., D-A, D-D-A, and A-D-A, can result in a broad second-order NLO response.…”

Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo[d]imidazole-6-carboxylates

“…Generally, the molecules with a lower energy gap show large hyperpolarizability values. 42 , 43 In our synthesized compounds, 2e exhibited the highest hyperpolarizability response, i.e., 5.095 × 10 –29 and 2.0418 × 10 –28 esu, while 2c exhibited the lowest values of hyperpolarizability, i.e. , 5.029 × 10 –30 and 5.577 × 10 –30 esu with the CAM-B3LYP and M06 functionals, respectively.…”

“…Generally, the molecules with a lower energy gap show large hyperpolarizability values. 42,43 In our synthesized compounds, 2e exhibited the highest hyperpolarizability response, i.e., 5.095 × 10 −29 and 2.0418 × 10 −28 esu, while 2c exhibited the lowest values of hyperpolarizability, i.e., 5.029 × 10 −30 and 5.577 × 10 −30 esu with the CAM-B3LYP and M06 functionals, respectively. All investigated compounds follow the given decreasing order of hyperpolarizability: 2e > 2a > 2b > 2d > 2c at CAM-B3LYP with a slightly different order at M06, i.e., 2e > 2d > 2a > 2b > 2c.…”

Exploration of the interesting photovoltaic behavior of the fused benzothiophene dioxide moiety as a core donor with modification in acceptors for high-efficacy organic solar cells

“…The reorganization energy (RE) is an important feature to recognize the relationship between a compound structure and its capacity to transfer charge efficiently. 33 The performance and working capability of OSCs is mainly dependent upon the reorganization energy, which is actually the electron and hole transport ability of different materials. 34 Therefore, in order to understand the charge mobility, i.e., the hole mobility (l h ) and electron mobility (l e ), of the studied chromophores, the RE was calculated at the B3LYP/6-31G(d,p) functional level (Table 4).…”