Accès ouvert

DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells

Article scientifique 2016 Anglais

Résumé

BACKGROUND: Novel six organic donor-π-acceptor molecules (D-π-A) used for Bulk Heterojunction organic solar cells (BHJ), based on thienopyrazine were studied by density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches, to shed light on how the π-conjugation order influence the performance of the solar cells. The electron acceptor group was 2-cyanoacrylic for all compounds, whereas the electron donor unit was varied and the influence was investigated. METHODS: The TD-DFT method, combined with a hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) in conjunction with a polarizable continuum model of salvation (PCM) together with a 6-31G(d,p) basis set, was used to predict the excitation energies, the absorption and the emission spectra of all molecules. RESULTS: BM. CONCLUSION: The study of structural, electronics and optical properties for these compounds could help to design more efficient functional photovoltaic organic materials.

Citer ce document

Bourass, M., Benjelloun, A., Benzakour, M., Mcharfi, M., Hamidi, M., Bouzzine, S., Bouachrıne, M. (2016). DFT and TD-DFT calculation of new thienopyrazine-based small molecules for organic solar cells. https://doi.org/10.1186/s13065-016-0216-6

Accès au document

Voir sur le dépôt source

Ce document est hébergé sur son dépôt institutionnel d'origine.

Auteur(s)

Mohamed Bourass Adil Touimi Benjelloun Mohammed Benzakour Mohammed Mcharfi Mohammed Hamidi Si Mohamed Bouzzine Mohammed Bouachrıne

Statistiques

Consultations : 3

Téléchargements : 0