2D materials and its heterostructured photocatalysts: Synthesis, properties, functionalization and applications in environmental remediation
The pharmaceuticals and organic dyes form a large group of contaminants contributing to
depleting the water quality and posing a threat to both flora and fauna. These contaminants …
depleting the water quality and posing a threat to both flora and fauna. These contaminants …
Intrinsically and extrinsically anisotropic heat transport in bulk materials and nanostructures: A review
The anisotropic heat conduction in solids is attractive for diverse applications such as
thermal management and thermal insulation. With highly anisotropic materials, the heat flow …
thermal management and thermal insulation. With highly anisotropic materials, the heat flow …
Active and Transfer Learning of High-Dimensional Neural Network Potentials for Transition Metals
B Varughese, S Manna, TD Loeffler… - … Applied Materials & …, 2024 - ACS Publications
Classical molecular dynamics (MD) simulations represent a very popular and powerful tool
for materials modeling and design. The predictive power of MD hinges on the ability of the …
for materials modeling and design. The predictive power of MD hinges on the ability of the …
Nitrogen adsorption via charge transfer on vacancies created during surfactant assisted exfoliation of TiB 2
Titanium diboride (TiB2), a layered ceramic material, comprised of titanium atoms
sandwiched in between honeycomb planes of boron atoms, exhibits a promising structure to …
sandwiched in between honeycomb planes of boron atoms, exhibits a promising structure to …
Computational discovery of promising new n-type dopable ABX Zintl thermoelectric materials
Computational prediction of good thermoelectric (TE) performance in several n-type doped
Zintl phases, combined with successful experimental realization, has sparked interest in …
Zintl phases, combined with successful experimental realization, has sparked interest in …
Definition of a scoring parameter to identify low-dimensional materials components
The last decade has seen intense research in materials with reduced dimensionality. The
low dimensionality leads to interesting electronic behavior due to electronic confinement …
low dimensionality leads to interesting electronic behavior due to electronic confinement …
Database construction of two-dimensional charged building blocks for functional-oriented material design
Databases for charge-neutral two-dimensional (2D) building blocks (BBs), ie, 2D materials,
have been built for years due to their applications in nanoelectronics. Though lots of solids …
have been built for years due to their applications in nanoelectronics. Though lots of solids …
Modular Design via Multiple Anion Chemistry of the High Mobility van der Waals Semiconductor Bi4O4SeCl2
QD Gibson, TD Manning, M Zanella… - Journal of the …, 2019 - ACS Publications
Making new van der Waals materials with electronic or magnetic functionality is a chemical
design challenge for the development of two-dimensional nanoelectronic and energy …
design challenge for the development of two-dimensional nanoelectronic and energy …
Learning with delayed rewards—a case study on inverse defect design in 2D materials
Defect dynamics in materials are of central importance to a broad range of technologies from
catalysis to energy storage systems to microelectronics. Material functionality depends …
catalysis to energy storage systems to microelectronics. Material functionality depends …
Intercalation-dependent elastic properties of transition metal dichalcogenides
CJ Price, SP Hepplestone - Journal of Materials Chemistry C, 2023 - pubs.rsc.org
We present a first-principles study into the elastic behaviour of layered TMDCs and their
lithium-or magnesium-intercalated structures. Assessment of the elastic matrices allow us to …
lithium-or magnesium-intercalated structures. Assessment of the elastic matrices allow us to …