Related papers: Radical Anion Functionalization of Two-Dimensional…
Two-dimensional polyaniline with a C3N stoichiometry, is a newly fabricated material that has expected to possess fascinating electronic, thermal, mechanical and chemical properties . The possibility of further tuning the C3N properties…
A 3D mechanical stable scaffold is shown to accommodate the volume change of a high specific capacity nickel-tin nanocomposite Li-ion battery anode. When the nickel-tin anode is formed on an electrochemically inactive conductive scaffold…
Inversion- and depletion-regions generally form at the interfaces between doped leads (cladding layers) and the active region of polar heterostructures like AlN/GaN and other nitride compounds. The band bending in the depletion region sets…
Boosting the sensitivity of solid-state gas sensors by incorporating nanostructured materials as the active sensing element can be complicated by interfacial effects. Interfaces at nanoparticles, grains, or contacts may result in non-linear…
The metal diborides are a class of ceramic materials with crystal structures consisting of hexagonal sheets of boron atoms alternating with planes of metal atoms held together with mixed character ionic/covalent bonds. Many of the metal…
Understanding charge transfer (CT) between two chemical entities and subsequent change in their charge densities is essential not only for molecular species but also for various low-dimensional materials. Because of their extremely high…
Alloying is a powerful tool for tuning materials that facilitates the targeted design of desirable properties for a variety of applications. In this work, we provide a comprehensive investigation of the synthetic accessibility and…
We use density functional theory based first-principles methods to study the magnetism in a 2D hexagonal BN sheet induced by the different concentrations of oxygen and silicon atoms substituting for nitrogen (O$_\mathrm{N}$) and boron…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
SrTiO$_3$-based heterointerfaces support quasi-two-dimensional (2D) electron systems that are analogous to III-V semiconductor heterostructures, but also possess superconducting, magnetic, spintronic, ferroelectric, and ferroelastic degrees…
We implement a total-energy minimization scheme to allow for relaxation of atomic positions in density functional calculations for two-dimensional (2D) systems using a mixed basis set. The basis functions consist of products of 2D plane…
First-principles density functional theory (DFT) codes which employ a localized basis offer advantages over those which use plane-wave bases, such as better scaling with system size and better suitability to low-dimensional systems. The…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
Sc is the lightest transition metal that could help to achieve the goal of high theoretical capacity. Hence, we here explored the performance of ScS_{2} monolayer as a cathode material for alkali-ion batteries (Li, Na, K) and other…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
Interfaces at the two-dimensional limit in oxide materials exhibit a rich span of functionality that differs significantly from the bulk behavior. Among such interfaces, domain walls in ferroelectrics draw special attention because they can…
Crystalline materials at elevated temperatures and pressures can exhibit properties more reminiscent of simple liquids than ideal crystalline materials. Superionic crystalline materials having a liquid-like conductivity {\sigma} are…
Sodium-ion batteries exhibit significant promise as a viable alternative to current lithium-ion technologies owing to their sustainability, low cost per energy density, reliability, and safety. Despite recent advancements in cathode…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
Precise control of the conductivity of semiconductors through doping has enabled the creation of advanced electronic devices, similarly, the ability to control the conductivity in oxides can enable novel advanced electronic and…