The role of in Silico/DFT investigations in analyzing dye molecules for enhanced solar cell efficiency and reduced toxicity
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 …
cells and generally conflicts with its efficacy. Therefore, it is crucial to develop alternative …
Organic–inorganic halide perovskites: an ambipolar class of materials with enhanced photovoltaic performances
G Giorgi, K Yamashita - Journal of Materials Chemistry A, 2015 - pubs.rsc.org
After a brief introduction concerning the general properties of the perovskite class of
materials, we review the most relevant contributions to studies on organic–inorganic halide …
materials, we review the most relevant contributions to studies on organic–inorganic halide …
Solid-state physics perspective on hybrid perovskite semiconductors
In this review we examine recent theoretical investigations on 2D and 3D hybrid perovskites
(HOPs) that combine classical solid-state physics concepts and density functional theory …
(HOPs) that combine classical solid-state physics concepts and density functional theory …
Contribution of DFT to the optimization of Ni-based catalysts for dry reforming of methane: a review
ABSTRACT In recent years, Density Functional Theory (DFT) simulations have been utilized
to gain insight into the Dry Reforming of Methane (DRM) process. It enables new and …
to gain insight into the Dry Reforming of Methane (DRM) process. It enables new and …
Consequences of Tuning Rare-Earth RE3+-Site and Exchange–Correlation Energy U on the Optoelectronic, Mechanical, and Thermoelectronic Properties of Cubic Manganite …
MM Saad H.-E, BO Alsobhi - ACS omega, 2022 - ACS Publications
Both rare-earth SmMnO3 and EuMnO3 compounds that belong to transition-metal-based
manganite perovskites REMnO3 have been studied deeply in this paper. The structural …
manganite perovskites REMnO3 have been studied deeply in this paper. The structural …
A systematic DFT study of the structural, electronic and magnetic properties of 3d transition metal based double perovskites Rb2MCl6 (M= V, Cr, Mn)
BO Alsobhi - Materials Today Communications, 2024 - Elsevier
Transition-metal-based halide double perovskites constitute a new fascinating playground
for investigating the deep relationship between the crystal structure, unique physical …
for investigating the deep relationship between the crystal structure, unique physical …
[HTML][HTML] Enhancing Tandem Solar Cell's efficiency through convolutional neural network-based optimization of metasurfaces
Tandem Solar cells are composed of multiple layers with varying bandgap materials to
facilitate the absorption of a wider range of solar energy. However, their performance is …
facilitate the absorption of a wider range of solar energy. However, their performance is …
Optical Optimization of Tandem Solar Cells: A Systematic Review for Enhanced Power Conversion
Tandem solar cells (TSCs) perform a better adaptation of the incident photons in different-
energy-level bandgap materials, and overcome the Shockley–Queisser limit, but they …
energy-level bandgap materials, and overcome the Shockley–Queisser limit, but they …
Modelling interfaces in thin-film photovoltaic devices
Develo** effective device architectures for energy technologies—such as solar cells,
rechargeable batteries or fuel cells—does not only depend on the performance of a single …
rechargeable batteries or fuel cells—does not only depend on the performance of a single …
Mechanical, optoelectronic and thermoelectronic properties of double perovskites halides Rb2TCl6 [T= V, Cr, Mn] for optoelectronics and thermoelectronic …
BO Alsobhi - Journal of Physics and Chemistry of Solids, 2024 - Elsevier
Recent research studies have generated stable lead-free inorganic double perovskites
halides (A 2 TX 6), replacing Pb 2+-containing compounds' risky and unstable structures …
halides (A 2 TX 6), replacing Pb 2+-containing compounds' risky and unstable structures …