Donor moieties with D–π–a framing modulated electronic and nonlinear optical properties for non-fullerene-based chromophores

Abstract

Herein, a series of non-fullerene-based substantial chromophores (FHD1–FHD6) with a D–π–A framework was designed from a synthesized non-fullerene compound (FH) via structural tailoring with various donor moieties.

DFT study of alkali and alkaline earth metal-doped benzocryptand with remarkable NLO properties

“…Also, excellent photonic properties and NLO response is found with E G values less than 1.9 eV. 51 The highest binding energy of the doped complexes possessed by K(BC)Be (0.60 eV) represents the highest stability and surface–dopant interactions. All the other doped complexes have shown binding energies lower than 1.9 eV; thus, they might be proved to possess admirable NLO properties.…”

Theoretical Study of the Structural, Optoelectronic, and Reactivity Properties of N-[5′-Methyl-3′-Isoxasolyl]-N-[(E)-1-(-2-)]Methylidene] Amine and Some of Its Fe2+, Co2+, Ni2+, Cu2+, and Zn2+ Complexes for OLED and OFET Applications

“…e distribution of electrons in the HOMO and LUMO was further supported by the density of state (DOS) analysis [58].…”

“…e energy gap between the HOMO and LUMO is likened to hardness, which is related to stability and may well be vital for describing intermolecular charge transfer in complexes [57]. Most often, chemical species with high HOMO-LUMO energy gap values are said to be stable and may tend to resist any chemical changes; else, they tend to be reactive and easily polarizable [58]. e energies of the HOMO and LUMO and energy gap were obtained from the single point energy (SPE) calculations using the M06/def2-TZVP/D3ZERO level of theory of the optimized geometry at the BP86/def2-TZVP/ B3BJ.…”

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

“…D3 shows the smallest transition energy, the lowest energy gap, and the largest maximum value, which are favorable parameters for utilizing a material's optoelectronic properties in organic solar cell applications. 32 The above discussion concludes that red-shied compounds with a low energy gap and a strong charge-transfer ability, resulting in a good PCE, can be used as efficient materials in non-fullerene OSCs.…”