The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity

S Kaya, A Thakur, A Kumar - Journal of Molecular Graphics and Modelling, 2023 - Elsevier
Toxicity has been a significant concern for many materials used in the production of solar
cells and generally conflicts with its efficacy. Therefore, it is crucial to develop alternative …

Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds

M Khalid, MU Khan, E -Razia, Z Shafiq, MM Alam… - Scientific reports, 2021 - nature.com
The global need for renewable sources of energy has compelled researchers to explore
new sources and improve the efficiency of the existing technologies. Solar energy is …

How does bridging core modification alter the photovoltaic characteristics of triphenylamine‐based hole transport materials? Theoretical understanding and prediction

MRSA Janjua - Chemistry–A European Journal, 2021 - Wiley Online Library
Perovskite solar cells have gained immense interest from researchers owing to their good
photophysical properties, low‐cost production, and high power conversion efficiencies. Hole …

End-capped modification of dithienosilole based small donor molecules for high performance organic solar cells using DFT approach

M Rafiq, M Salim, S Noreen, RA Khera, S Noor… - Journal of molecular …, 2022 - Elsevier
Considering the worth of molecular designing, ADA type four small donor (SM1-SM4)
photoactive materials comprised of DTS core, substituted with push-pull acceptors at …

Novel W-shaped oxygen heterocycle-fused fluorene-based non-fullerene acceptors: first theoretical framework for designing environment-friendly organic solar cells

MU Khan, M Khalid, R Hussain, A Umar… - Energy & …, 2021 - ACS Publications
The increasing demand of energy has expedited the research on develo** low-cost and
environment-friendly organic solar cells (EFOSCs). The commercial application of non …

Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells

R Hussain, MY Mehboob, MU Khan, M Khalid… - Journal of Materials …, 2021 - Springer
Hole transport materials (HTMs), especially dopant-free hole transport materials, are getting
attention in enhancing the power conversion efficiencies and stabilities of organic solar cells …

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high V OC and improved charge mobility towards enhanced photovoltaic …

H Zubair, RF Mahmood, M Waqas, M Ishtiaq, J Iqbal… - RSC …, 2023 - pubs.rsc.org
The problem of low efficiency of organic solar cells can be solved by improving the charge
mobility and open circuit voltage of these cells. The current research aims to present the role …

High-efficiency and low-energy-loss organic solar cells enabled by tuning the end group modification of the terthiophene-based acceptor molecules to enhance …

FU Rehman, S Hameed, RA Khera, M Shaban… - ACS …, 2023 - ACS Publications
In the current study, six nonfullerene small acceptor molecules were designed by end-group
modification of terminal acceptors. Density functional theory calculations of all designed …

Deciphering the role of invited guest bridges in non-fullerene acceptor materials for high performance organic solar cells

MRSA Janjua - Synthetic Metals, 2021 - Elsevier
Fullerene-free acceptor molecules gained great attention of researchers due to their
excellent light harvesting capability and low toxicity rate. Herein, six new molecules have …

Efficient tuning of triphenylamine-based donor materials for high-efficiency organic solar cells

SA Siddique, MBA Siddique, R Hussain, X Liu… - Computational and …, 2020 - Elsevier
Small molecular donors (SMDs) manifest promising photovoltaic performance and rapid
progress in solar cells community. Herein, we investigate high-performance triphenylamine …