Investigating the impact of end-capped acceptor alterations to dimethyl fluorene-based hole transporting material for perovskite solar cells

R Sharafat, A Basharat, U Salma, J Iqbal… - Journal of Physics and …, 2024 - Elsevier
Hole-transporting materials (HTMs) could boost the proficiency of third generation-
perovskite solar cells since they have ultrafast charge mobility that improves optoelectronic …

[HTML][HTML] Unraveling the synergistic effects in ZnO-MoS2 nanocomposite leading to enhanced photocatalytic, antibacterial and dielectric characteristics

NR Panda, SK Sahu, A Palai, T Yadav, D Behera… - Chemical Physics …, 2024 - Elsevier
The primary focus of the work is to study the structural, optical, dielectric and antibacterial
properties of ZnO-MoS 2 nanocomposite synthesized wet-chemically. X-ray diffraction (XRD) …

Molecular engineering of BTO for superior photovoltaic efficiency: A DFT exploration

KW Qadir, MD Mohammadi, F Abbas… - Materials Chemistry and …, 2024 - Elsevier
Abstract In this study, Density Functional Theory (DFT) was employed using Gaussian 09
software to optimize the molecular structures of reference and designed molecules. Various …

Structural modification of ACA configured X–PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells

M Ishtiaq, M Shaban, M Waqas, SJ Akram… - Journal of Molecular …, 2024 - Elsevier
Modification of terminal acceptors of non-fullerene organic solar cell molecule with different
terminal acceptors can help in screening of molecules to develop organic photovoltaic cells …

Enhancing photovoltaic materials: DFT insights into structural modification of benzo [1, 2-b: 4, 5-b1] dithiophene unit (BDT)-based molecule

MD Mohammadi, F Abbas, H Louis, IO Amadu… - Computational and …, 2024 - Elsevier
Four small molecule (DRTTBDT-A1 to DRTTBDT-A4) based on Benzodithiophene were
studied for their optoelectronic properties and compared to the reference molecule …

Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: A DFT study

F Shafiq, A Mubarik, M Rafiq, SM Alshehri - Journal of Molecular Modeling, 2024 - Springer
Context The purpose of the S01–S05 series of end-capped modified donor chromophores is
to amplify the energy conversion efficiency of organic solar cells. Using quantum chemical …

[HTML][HTML] Improved the optical nonlinearity of carbazole based chromophores via molecular engineering: A DFT approach

M Khalid, S Yasmeen, S Ahmed, MA Asghar… - Arabian Journal of …, 2024 - Elsevier
The present investigation was based on designing of carbazole based derivatives (DTCFD1–
DTCFD8) having D1-π-D2-π-A architecture from DTCFR, upon substituting acceptor motifs …

Synergistic charge-transfer dynamics of rigid fused and unfused backbone with donors lead to promising photovoltaic properties of diazaborinine-based …

M Khalid, M Zafar, I Shafiq, AAC Braga… - Materials Science in …, 2024 - Elsevier
Herein, a series of diazaborinin based derivatives (FABD1–FABD8) having D-π-D
configuration was designed by inserting different types of rigid fused and unfused π-bridges …

Unravelling the photovoltaic response of butterfly-shaped fulvene based chromophores with the influence of double acceptor moieties: A DFT approach

M Khalid, S Kousar, S Haq, AAC Braga… - Journal of Industrial and …, 2025 - Elsevier
Herein, a series of butterfly-shaped fulvene based acceptor molecules (PTMR and PTMD1-
PTMD7) with A2-π-A1-π-A2 configuration was designed to explore their photovoltaic …

Theoretical interpretation of electron delocalization potential of the substituent in o-hydroxynaphthalidene-p-substituted anilines for prospective molecular electronics …

SP Biswal, P Hota, MR Dash, PK Misra - Discover Molecules, 2024 - Springer
The delocalization phenomenon plays a vital role in the electron transport properties of a
molecule, which is essential for develo** molecular-based electronics. The current work …