Related papers: 3D Scaffolded Nickel-Tin Li-Ion Anodes with Enhanc…
In realizing practical non-trivial topological electronic phases stable structures need to be determined first. Tin and lead do stabilize an optimal two-dimensional high-buckled phase --a hexagonal-close packed bilayer structure with…
The practical implementation of lithium-metal anodes has been hindered by uncontrollable dendrite formation and interfacial instability. This study presents a defect-engineering approach of a chemically stable and electrically insulating…
Recently, dinitriles (NC(CH2)nCN) and especially adiponitrile (ADN, n=4) have attracted the attention as secure electrolyte solvents due to their chemical stability, high boiling points, high flash points and low vapor pressure. The good…
In search of the potential cathode materials for sodium-ion batteries and to understand the diffusion kinetics, we report the detailed analysis of electrochemical investigation of honeycomb structured Na$_{2}$Ni$_{2}$TeO$_{6}$ material…
Combining first-principles density functional method and crystal structure prediction techniques, we report a series of hexagonal two-dimensional (2D) transition metal borides (TMBs) including Sc2B2, Ti2B2, V2B2, Cr2B2, Y2B2, Zr2B2, and…
The entirely soft and transformable room-temperature liquid metal battery based on 3D hybrid printing was proposed and experimentally demonstrated. Liquid metal gallium and conductive gel were employed as the negative and positive electrode…
Sc-based III-nitride alloys were studied using Density Functional Theory with special quasi-random structures and were found to retain wide band gaps which stay direct up to x = 0.125 (ScxAl1-xN) and x = 0.375 (ScxGa1-xN). Epitaxial strain…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…
Attaining high reversibility of electrodes and electrolyte is essential for the longevity of secondary batteries. Rechargeable zinc-air batteries (RZABs), however, encounter drastic irreversible changes in the zinc anodes and air cathodes…
Silica nanoparticles trapped at air-water interface form a 2D solid state with amorphous order. We propose a theoretical model to describe how this solid-like state deforms under a shear strain ramp up to and beyond a yielding point which…
Colloidal materials of tin(II) sulfide (SnS), as a layered semiconductor with a narrow band gap, are emerging as a potential alternative to the more toxic metal chalcogenides (PbS, PbSe, CdS, CdSe) for various applications such as…
Using a new class of (BH4)- substituted argyrodite Li6PS5Z0.83(BH4)0.17, (Z = Cl, I) solid electrolyte, Li-metal solid-state batteries operating at room temperature have been developed. The cells were made by combining the modified…
The stability of trionic excitations in zigzag carbon nanotubes has been estimated. A trion is shown to be unstable with respect to the ground excitonic state and stable with respect to the excited one. So, trions in nanotubes of this type…
Using density functional calculations, we examine insertion/extraction of Mg ions in Mg3Bi2, an interesting Mg-ion battery anode. We found that a (1 1 0) facet is the most stable termination. Vacating a Mg2+ ion from the octahedral site is…
A new superstructure of layered pristine LiNiO2 (LNO) was obtained optimizing a large supercell of the 166 space group, the one observed experimentally by XRD, and relaxing both cell parameters and internal positions. The crystal structure…
The path toward Li-ion batteries with higher energy-densities will likely involve use of thin lithium metal (Li) anode (<50 $\mu$m in thickness), whose cyclability today remains limited by dendrite formation and low Coulombic efficiency.…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
Metal-ion batteries are in huge demand to cope with the increasing need for renewable energy, especially in automobiles. In this work, we apply first-principle calculations to examine two-dimensional beryllium carbide (2D-Be2C) as a…
Given increasing energy storage demands and limited natural resources of Li, K-ion batteries (KIBs) could be promising next-generation systems having natural abundance, similar chemistry and energy density. Here, we have investigated the…