New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations

A Azaid, M Raftani, M Alaqarbeh, R Kacimi, T Abram… - RSC …, 2022 - pubs.rsc.org
Global energy consumption has increased due to population growth and economic
development. Solar energy is one of the most important renewable energy sources for …

Environmentally compatible and highly improved hole transport materials (HTMs) based on benzotrithiophene (BTT) skeleton for perovskite as well as narrow …

S Zahid, A Rasool, M Ans, MS Akhter, J Iqbal… - Solar Energy, 2022 - Elsevier
This research project centralized modeling and DFT analysis of reference (BTTR) and
intended chromophores (BTTM1-BTTM5) based on benzotrithiophene (BTT) core to render …

Bithieno thiophene-based small molecules for application as donor materials for organic solar cells and hole transport materials for perovskite solar cells

A Rasool, S Zahid, M Ans, S Muhammad, K Ayub… - ACS …, 2021 - ACS Publications
This quantum mechanical study focuses on the designing of twelve (MPAM1–MPAM12)
bithieno thiophene (BTTI) central core-based small molecules to explore optoelectronic …

The evolution of small molecular acceptors for organic solar cells: Advances, challenges and prospects

X Liang, J Wang, R Miao, Q Zhao, L Huang, S Wen… - Dyes and …, 2022 - Elsevier
Organic solar cells (OSCs) have attracted lots of research attention and significant
developments have been achieved in the last decade. Small molecular acceptors (SMAs) …

Synergistic engineering of end-capped acceptor and bridge on arylborane-arylamine macrocycles to boost the photovoltaic properties of organic solar cells

A Rasool, S Zahid, M Ans, J Iqbal, M Adnan… - Optical Materials, 2022 - Elsevier
A new stream of donor-π-acceptor (D-π-A) type arylborane-arylamine based donor
contributors namely (BN1, BN2, BN3, BN4, BN5) have been drafted by substituting the …

Boosting the performance of diketopyrrolopyrrole-triphenylamine-based organic solar cells via π-linker engineering

R Deka, DJ Kalita - The Journal of Physical Chemistry A, 2024 - ACS Publications
The design and development of novel and efficient donor–π–acceptor (D–π–A) type
conjugated systems has attracted substantial interest in the field of organic electronics owing …

Engineering of the central core on DBD-based materials with improved power-conversion efficiency by using the DFT approach

A Zulfiqar, MS Akhter, M Waqas, IA Bhatti, M Imran… - ACS …, 2024 - ACS Publications
Develo** proficient organic solar cells with improved optoelectronic properties is still a
matter of concern. In the current study, with an aspiration to boost the optoelectronic …

Benzocarbazole-based D–Di–π–A dyes for DSSCs: DFT/TD-DFT study of influence of auxiliary donors on the performance of free dye and dye–TiO2 interface

H Etabti, A Fitri, AT Benjelloun, M Hachi… - Research on Chemical …, 2021 - Springer
A series of ten organic dyes Ai (i= 1–10) of type D–Di–π–A (i= 2–10) combining various
auxiliary donors (Di) with the same donor group (benzocarbazole), π-spacer (thiophene) …

New non-fullerene electron acceptors-based on quinoxaline derivatives for organic photovoltaic cells: DFT computational study

A Aboulouard, S Mtougui, N Demir, A Moubarik, M Can - Synthetic Metals, 2021 - Elsevier
In this work, we develop a new non-fullerene electron acceptor for organic photovoltaic cells.
Precisely, we present a computational study of new engineered molecules-based …

Effects of electron acceptor groups on triphenylamine-based dyes for dye-sensitized solar cells: Theoretical investigation

A Slimi, M Hachi, A Fitri, AT Benjelloun… - … of Photochemistry and …, 2020 - Elsevier
Six novel D-π-A organic dyes based on 3D triphenylamine derivative (IDTTPA) featuring
indenothiophene unit have been designed and theoretically investigated using Density …