End-capped group manipulation of non-fullerene acceptors for efficient organic photovoltaic solar cells: a DFT study

S Ahmed, DJ Kalita - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
A series of acceptors, S1–S5, has been designed based on the acceptor–π–donor–π–
acceptor (A–π–D–π–A) architecture by incorporating a phenothiazine unit as the central …

Theoretical design of new triphenylamine based dyes for the fabrication of DSSCs: A DFT/TD-DFT study

R Dutta, S Ahmed, DJ Kalita - Materials Today Communications, 2020 - Elsevier
A series of rigid triphenylamine (TPA) dyes have been designed with the donor (D)-π-
acceptor (A) architecture. The rigid TPA unit is designed by locking the two phenyl rings with …

Structural modulation of phenothiazine and coumarin based derivatives for high performance dye sensitized solar cells: a theoretical study

S Ahmed, SR Bora, T Chutia, DJ Kalita - Physical Chemistry Chemical …, 2021 - pubs.rsc.org
A series of dyes with the D–π–A architecture has been designed and studied for dye
sensitized solar cells (DSSCs). We have used phenothiazine (PTZ) and coumarin (COU) …

Design of a D–Di–π–A Architecture with Different Auxiliary Donors for Dye‐Sensitized Solar Cells: Density Functional Theory/Time‐Dependent‐Density Functional …

A Azaid, R Kacimi, M Alaqarbeh… - Advanced Theory …, 2023 - Wiley Online Library
In this work, five novel D–Di–π–A molecules based on ethoxy donor moiety are designed
from the reference molecule R to optimize the photovoltaic performance of dye‐sensitized …

Effects of modifications of the heteroatoms on fine‐tuning the photophysical proprieties of A‐π‐D‐π‐A small molecules for photovoltaic applications

S Chebil, M Almoneef, M Chemek… - … Journal of Quantum …, 2024 - Wiley Online Library
An effective way to enhance the photovoltaic properties of a small molecule is to modify the
side groups into donor units. Herein three news small molecules A‐π‐D‐π‐A, denoted Dye1 …

Rational Design of Bay-Annulated Indigo (BAI)-Based Oligomers for Bulk Heterojunction Organic Solar Cells: A Density Functional Theory (DFT) Study

S Ahmed, BC Mushahary, DJ Kalita - ACS omega, 2020 - ACS Publications
In this paper, we have designed a series of oligomers based on the donor–acceptor
concept. Here, acceptor bay-annulated indigo (BAI) dye and donor N-methyl-4, 5 …

A Rational design of Dithieno-Benzo-Dithiophene based acceptors for organic solar cells

T Chutia, S Ahmed, DJ Kalita - Computational and Theoretical Chemistry, 2023 - Elsevier
Here, a series of Acceptor–Donor–Acceptor (A–D–A) type compounds are designed. We
have theoretically investigated their structural, electronic, optical and photovoltaic properties …

Molecular engineering of the core part of D–π–A–π–D based small acceptor molecules for efficient organic solar cells: a DFT approach

SR Bora, DJ Kalita - New Journal of Chemistry, 2024 - pubs.rsc.org
In this study, we have designed five new conjugated acceptors of donor–π–acceptor–π–
donor (D–π–A–π–D) type, utilizing quinacridone as the donor and thiophene as the π …

[HTML][HTML] Enhancement of air-stability, π-stacking ability, and charge transport properties of fluoroalkyl side chain engineered n-type naphthalene tetracarboxylic …

G Gogoi, L Bhattacharya, SR Sahoo, S Sahu… - RSC …, 2021 - pubs.rsc.org
In this study, the impact of fluoroalkyl side chain substitution on the air-stability, π-stacking
ability, and charge transport properties of the versatile acceptor moiety naphthalene …

Theoretical investigation of novel electron donors for bulk heterojunction solar cells with potential photovoltaic characteristics

A El Ghazali, A Aboulouard, B Gultekin… - Journal of Molecular …, 2023 - Elsevier
Engineering electronic organic donor materials are one of the most critical steps in
producing bulk-heterojunction solar cells (BHJ) with good photovoltaic properties …