Details

Autor(en) / Beteiligte

• Jafari Chermahini, Zahra
• Najafi Chermahini, Alireza

Titel

Theoretical study on the bridge comparison of TiO2 nanoparticle sensitizers based on phenoxazine in dye-sensitized solar cells

Ist Teil von

• Theoretical chemistry accounts, 2017-03, Vol.136 (3), p.1-10, Article 34

Ort / Verlag

Berlin/Heidelberg: Springer Berlin Heidelberg

Erscheinungsjahr

2017

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• A series of metal-free donor–π-bridge–acceptor dyes based on phenoxazine as the electron donor and cyanoacrylic acid as the electron acceptor groups with different π-spacers were studied by density functional theory (DFT) and time-dependent DFT calculations. The aromatic rings such as benzene, furan, thiophene, pyrrole, thiazole, and silole were used as π-spacer to link the donor and acceptor moieties. All of the dyes with π-spacer exhibited a narrower band gap than the parent molecule without π-spacer due to the π-conjugation expansion. The results showed that the dye with a furan spacer ( POXF ) is the most efficient sensitizer for dye-sensitized solar cell due to the largest LHE, high V oc , and red-shifted absorption.