Learning from Fullerenes and Predicting for Y6: Machine Learning and High‐Throughput Screening of Small Molecule Donors for Organic Solar Cells

A Irfan, M Hussien, MY Mehboob, A Ahmad… - Energy …, 2022 - Wiley Online Library
In recent years, research on the development of organic solar cells has increased
significantly. For the last few years, machine learning (ML) has been gaining the attention of …

Impact of side-chain engineering on the A-π-D-π-A type SM-BF1 donor molecule for bulk heterojunction and their photovoltaic performance: A DFT approach

SJ Akram, J Iqbal, RF Mehmood, S Iqbal, YA El-Badry… - Solar Energy, 2022 - Elsevier
A hot topic in the field of photovoltaics is to minimize the energy loss during exciton
dissociation by maximizing the balance between the acceptors and donors in the light …

Enhancement in non-linear optical properties of carbon nitride (C2N) by doping superalkali (Li3O): a DFT study

T Ishfaq, RA Khera, S Zahid, U Yaqoob… - Computational and …, 2022 - Elsevier
A systematized analysis of the electronic as well as the nonlinear optical properties of
carbon nitride (C 2 N) doped with superalkali (Li 3 O) has been investigated through density …

Quantum chemical approach to study TIPSTAP derivatives with anticipated minimized crystal roughness for photovoltaic application with estimated PCE of over 20%

RA Shehzad, K Ayub, MS Al-Buriahi, N Alfryyan… - Solar Energy, 2022 - Elsevier
In this study, we probed the TIPSTAP molecule, which is highly appropriate for developing
organic photovoltaic cells, but its use was hampered due to crystal brittleness and limpidity …

First example of vinylbenzene based small photovoltaic molecules: Towards the development of efficient D-π-A configured optoelectronic materials for bulk …

MY Mehboob, MU Khan, R Hussain, M Khalid… - Physica B: Condensed …, 2022 - Elsevier
Making contribution to the development of novel photovoltaic materials for solar cell
applications, we rationally developed six novel vinylbenzene based planar donor-π …

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

N Alwadai, ZM Elqahtani, SUD Khan… - Journal of Physical …, 2022 - Wiley Online Library
Indeed, structural and electronic behavior of organic semiconductors control their
performance for organic solar cells. To attain the higher performance a deeper …

Molecular engineering push-pull structural versatility in the triphenylamine-thienodioxine-based hole transporting materials for high-performance organic and …

R Fatima, M Ans, N Shahzad, T Fatima, ZI Zaki… - Colloids and Surfaces A …, 2024 - Elsevier
This study proposes a push-pull molecular engineering approach to fabricate versatile hole-
transporting materials (HTMs) for photovoltaic cells. Herein, we introduce a D-π-A strategy …

The role of center-N-doping in non-radiative recombination loss of nitrogen-doped graphene quantum dots

P Cui, Y Xue - Materials Science in Semiconductor Processing, 2022 - Elsevier
The C–N bonding environment reduces the integrity of the graphene lattice, induces defect
states into nitrogen-doped graphene quantum dots (NGQDs), and significantly impacts the …

Quantum chemical investigation of Z-shaped heptazethrenes derivatives with detailed structural parameters and singlet fission for photovoltaic applications

RA Shehzad, J Iqbal, S Ali, H Anwar - Journal of Molecular Graphics and …, 2023 - Elsevier
A variety of organic solar cells has been discovered, but there is a need for efficient
optoelectronic material to obtain high power conversion efficiency. In this study, we derived …

DFT study of 2D graphitic carbon nitride based preferential targeted delivery of levosimendan, a cardiovascular drug

QQ Afzal, J Rafique, K Jaffar, M Perveen, J Iqbal… - Computational and …, 2022 - Elsevier
Abstract 2D nanocarriers particularly graphitic carbon nitride (gC 3 N 4) have shown its
momentum in nanomedicine to augment the efficacy and safety of pharmaceutical drugs …