Designing dibenzosilole core based, A₂–π–A₁–π–D–π–A₁–π–A₂type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

Abstract

Four new molecules from the π–A–π–D–π–A–π type reference molecule “DBS-2PP”, were designed for their potential application in organic solar cells by adding peripheral A2 acceptors to the reference.

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high VOC and improved charge mobility towards enhanced photovoltaic applications

“…The external RE ( λ ext ) is not calculated as it relates to the outer environment and polarization effects produced during charge transfer and is negligibly related to charge transmission. 31 The λ in is a combination of two reorganization energies, namely hole reorganization ( λ h or λ + ) and electron reorganization ( λ e or λ − ) energy ( i.e. , λ in = λ h + λ e ).…”

“…Eqn (1) and (2) (ref. 31) were applied to calculate the reorganization energy of electrons (l e ) and holes l h of each molecule:…”

“…Eqn (1) and (2) (ref. 31) were applied to calculate the reorganization energy of electrons ( λ e ) and holes λ h of each molecule: λ h = [ E + 0 − E + ] + [ E 0 + − E 0 ] λ e = [ E − 0 − E − ] + [ E 0 − − E 0 ]in the above expressions, E represents the heat of formation of molecules (eV). The negative sign (−) depicts the optimized anionic state, the positive sign (+) depicts the optimized cationic state, and the optimized neutral state is depicted by the zero (0) symbol in subscripts.…”

“…The external RE (l ext ) is not calculated as it relates to the outer environment and polarization effects produced during charge transfer and is negligibly related to charge transmission. 31 The l in is a combination of two reorganization energies, namely hole reorganization (l h or l + ) and electron reorganization (l e or l − ) energy (i.e., l in = l h + l e ). 69 Eqn (1) and ( 2) are used to calculate the hole transfer l h and electron transfer l e rates, respectively, and results are summarized in Table 7.…”

Enantioselective Synthesis of 6/5-Spirosilafluorenes by Asymmetric Ring Expansion of 4/5-Spirosilafluorenes with Alkynes

“…Silafluorene, the heavier congener of fluorene, is one of the most important silacyclic skeletons found widely in functional materials . Incorporation of silicon has led silafluorenes to possess a variety of unique properties that are either superior to those of fluorenes or that the fluorenes do not have.…”