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Vol. 35 No. 2 (2023): Vol 35 Issue 2, 2023

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Theoretical Study of D-π-A Structured Malvidin for DSSC Application

https://doi.org/10.14233/ajchem.2023.27004
X. Mary Josephine
Department of Physics, Jamal Mohamed College (Autonomous), (Affiliated to Bharathidasan University), Tiruchirappali-620020, India
R. Rajmuhamed
Department of Physics, Jamal Mohamed College (Autonomous), (Affiliated to Bharathidasan University), Tiruchirappali-620020, India
S. Krishnaveni
Department of Physics, PSG College of Arts and Science (Autonomous), Coimbatore-641014, India
V. Sathyanarayanamoorthi
Department of Physics, PSG College of Arts and Science (Autonomous), Coimbatore-641014, India

Corresponding Author(s) : V. Sathyanarayanamoorthi

sathyanarayanamoorthi@yahoo.co.in

Asian Journal of Chemistry, Vol. 35 No. 2 (2023): Vol 35 Issue 2, 2023

Abstract

Six novel dye molecules were developed from D-π-A system and their suitability for dye sensitized solar cells (DSSCs) was evaluated using density functional theory (DFT). All the calculation were performed using B3LYP/6-311++ G (d,p) level basis set. The intermolecular charge transfer was examined using Frontier molecular orbitals. The absorption spectra, light harvesting efficiency (LHE) and the electron injection energy (ΔGinject) for all the designed dyes were calculated to compare their photovoltaic performance. All of these dyes developed in this study show great potential as a DSSC sensitizer.

Keywords

Dye sensitized solar cells Malvidin Light harvesting efficiency Natural dyes
Mary Josephine, X., Rajmuhamed, R., Krishnaveni, S., & Sathyanarayanamoorthi, V. (2023). Theoretical Study of D-π-A Structured Malvidin for DSSC Application. Asian Journal of Chemistry, 35(2), 522–528. https://doi.org/10.14233/ajchem.2023.27004
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