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Article Dans Une Revue Comptes Rendus. Chimie Année : 2017

The optoelectronic properties of new dyes based on thienopyrazine

Résumé

In this article, we present the quantum result of six dyes based on thienopyrazine (D1–D6) with donor–π–acceptor structure (D–π–A) using DFT/B3LYP/6-31G(d,p) and TD-DFT/CAM-B3LYP/6-31G(d,p) levels. The donor unit varied and the influence was investigated. The study of structural, electronic, and optical properties of these dyes could help design more efficient functional photovoltaic organic materials. Key parameters in close connection with the short-circuit current density (J sc ) including light harvesting efficiency, injection driving force (ΔG inject ), and total reorganization energy (λ total ) are discussed in this work.

Mots clés

Domaines

Chimie organique

Dates et versions

hal-01468906 , version 1 (15-02-2017)

Identifiants

Citer

Mohammed Bourass, A. Touimi Benjelloun, Mohamed Benzakour, Mohammed Mcharfi, Mohammad Hamidian, et al.. The optoelectronic properties of new dyes based on thienopyrazine. Comptes Rendus. Chimie, 2017, ⟨10.1016/j.crci.2016.12.004⟩. ⟨hal-01468906⟩
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