Theoretical framework for achieving high V oc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic …

M Waqas, NMA Hadia, AM Shawky, RF Mahmood… - RSC …, 2023 - pubs.rsc.org
Non-fused ring-based OSCs are an excellent choice, which is attributed to their low cost and
flexibility in applications. However, develo** efficient and stable non-fused ring-based …

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 …

Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells

M Waqas, J Iqbal, RF Mehmood, SJ Akram… - Journal of Molecular …, 2022 - Elsevier
Density functional theory, along with its time dependent computational approach were
employed in order to fine tune the photovoltaic attributes along with the efficiency of the MO …

First theoretical framework for highly efficient photovoltaic parameters by structural modification with benzothiophene-incorporated acceptors in dithiophene based …

M Khalid, R Ahmed, I Shafiq, M Arshad, MA Asghar… - Scientific Reports, 2022 - nature.com
Now a days, researchers are constantly doing efforts to upgrade the performance of solar
based devices with the aim of increasing the role of photovoltaic materials in modern hi-tech …

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 …

End-group modification of terminal acceptors on benzothiadiazole-based BT2F-IC4F molecule to establish efficient organic solar cells

M Waqas, NMA Hadia, MM Hessien, J Iqbal… - Journal of Molecular …, 2022 - Elsevier
In this study utilizing an end-capped modification approach seven novel molecules were
created to improve the working of OSCs. Fullerene-free organic solar cells (OSCs) have a …

Designing of benzodithiophene (BDT) based non-fullerene small molecules with favorable optoelectronic properties for proficient organic solar cells

A Rasool, S Zahid, RA Shehzad, MS Akhter… - … and theoretical chemistry, 2021 - Elsevier
To extinguish the thirst of extraordinary tailback in the stock of energy and to jack up the
operational effectiveness of organic solar cells, 5 new donor molecules namely BDTM1 …

End-capped modification of Y-Shaped dithienothiophen [3, 2-b]-pyrrolobenzothiadiazole (TPBT) based non-fullerene acceptors for high performance organic solar …

MU Saeed, J Iqbal, RF Mehmood, SJ Akram… - Surfaces and …, 2022 - Elsevier
In this study, we have conducted several computational procedures to perform end group
modifications through thiophene bridges in Y-series acceptor (Y5) and devised five new …

Design and DFT calculations of optoelectronic material based on thiazolobenzimidazole-coupled isatin derivatives

RS Jassas, OA Omran, A Abdou, MS Kamel… - Materials Chemistry and …, 2024 - Elsevier
Isatin derivatives were condensedby refluxing ethanol with thiazolobenzimidazole, yielding
four linked 2-oxoindolin-3-ylidene) benzo [4, 5] imidazo-[2, 1-b] thiazol-3 (2H)-ones. Thermal …

[HTML][HTML] Theoretical investigation of nonlinear optical behavior for rod and T-Shaped phenothiazine based D-π-A organic compounds and their derivatives

MU Khan, M Khalid, I Shafiq, RA Khera, Z Shafiq… - Journal of Saudi …, 2021 - Elsevier
The exploration of novel materials with excellent nonlinear optical (NLO) features is an area
of frontline investigation for scientific community from technological point of view. This study …