Synthetic Strategies toward High Entropy Materials: Atoms-to-Lattices for Maximum Disorder
High-entropy materials are a nascent class of materials that exploit a high configurational
entropy to stabilize multiple elements in a single crystal lattice and to yield unique physical …
entropy to stabilize multiple elements in a single crystal lattice and to yield unique physical …
Chemical Trends in the Lattice Thermal Conductivity of Li(Ni, Mn, Co)O2 (NMC) Battery Cathodes
While the transport of ions and electrons in conventional Li-ion battery cathode materials is
well understood, our knowledge of the phonon (heat) transport is still in its infancy. We …
well understood, our knowledge of the phonon (heat) transport is still in its infancy. We …
Structural dynamics and thermal transport in bismuth chalcogenide alloys
We present a detailed study of the structural dynamics, energetic and dynamical stability,
and thermal transport of the bismuth chalcogenides Bi2S3, Bi2Se3, and Bi2Te3 and their …
and thermal transport of the bismuth chalcogenides Bi2S3, Bi2Se3, and Bi2Te3 and their …
Accuracy of hybrid functionals with non-self-consistent Kohn–Sham orbitals for predicting the properties of semiconductors
Accurately modeling the electronic structure of materials is a persistent challenge to high-
throughput screening. A promising means of balancing accuracy against computational cost …
throughput screening. A promising means of balancing accuracy against computational cost …
Approximate models for the lattice thermal conductivity of alloy thermoelectrics
JM Skelton - Journal of Materials Chemistry C, 2021 - pubs.rsc.org
Thermoelectric generators (TEGs) convert waste heat to electricity and are a leading
contender for improving energy efficiency at a range of scales. Ideal TE materials show a …
contender for improving energy efficiency at a range of scales. Ideal TE materials show a …
Sn (IV) Polyanionic Materials as Efficient Visible-Light-Driven Water-Splitting Photocatalysts
Develo** low-cost, eco-friendly, and viable photocatalysts for visible-light-driven water
splitting is essential for generating clean hydrogen energy to assuage the global energy …
splitting is essential for generating clean hydrogen energy to assuage the global energy …
Insight into the improved thermoelectric and optoelectronic performances of CsZnCl3-aYa (Y= C, N and a= 0, 1) halide perovskite for UV absorber and energy …
V Srivastava, R Sharma - Materials Science and Engineering: B, 2024 - Elsevier
The perovskite halide materials namely CsZnCl 3-a Y a (Y= C, N and a= 0, 1) have been
studied in the frame work of density functional theory (DFT). These materials are computed …
studied in the frame work of density functional theory (DFT). These materials are computed …
Thermoelectric properties of SnSe1− xSx: A density functional study
AFFF Pereira, A Ghosh - Computational Condensed Matter, 2023 - Elsevier
The modification of the thermoelectric properties brought about in the multivalley systems
like SnSe due to do** and high pressure has played a key role in their applications in new …
like SnSe due to do** and high pressure has played a key role in their applications in new …
Block sparsity promoting algorithm for efficient construction of cluster expansion models for multicomponent alloys
Multicomponent alloys are gaining significance as drivers of technological breakthroughs
especially in structural and energy storage materials. The vast configuration space of these …
especially in structural and energy storage materials. The vast configuration space of these …
Theoretical investigation of the structural properties of SnSe1− xSx: A density functional study
Pressure and do** tuning provide an important gateway to the discovery of materials with
improved characteristics by modifying the interaction parameters and material structural …
improved characteristics by modifying the interaction parameters and material structural …