相关论文: ScS_{2} Monolayer as a Potential Cathode Material …
A major bottleneck for the development of Mg batteries is the identification of liquid electrolytes that are simultaneously compatible with the Mg-metal anode and high-voltage cathodes. One strategy to widen the stability windows of current…
Alkali-metal antimonides, especially cesium-potassium-antimonide (CsK2Sb), are strong candidates for next-generation photocathodes in linear accelerators due to their low work-function, fast response, high quantum yield, and ability to…
Poor electrical conductivity and large volume expansion during repeated charge and discharge is what has characterized many battery electrode materials in current use. This has led to 2D materials, specifically multi-layered 2D systems,…
Lithium-sulfur technology garners significant interest due to sulfur's higher specific capacity, cost-effectiveness, and environmentally friendly aspects. However, sulfur's insulating nature and poor cycle life hinder practical application.…
Ultrahigh energy density batteries based on alpha-Li_xBN2 (1<x<3) positive electrode materials are predicted using density functional theory calculations. The utilization of the reversible LiBN2 + 2 Li+ + 2 e- -> Li3BN2 electrochemical cell…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
Two-dimensional (2D) materials with multifunctional properties, such as negative Poisson's ratio (NPR), magnetism, catalysis, and energy storage capabilities, are of significant interest for advanced applications in flexible electronics,…
We propose a comprehensive set of indicators (including methods to obtain and analyse them) for computational screening of candidate cathode materials for rechargeable Zn-ion aqueous batteries relying on Zn$^{2+}$ intercalation processes.…
A uniformly coated MoS2/Carbon-nanocomposite with three-dimensional hierarchical architecture based on carbonized bacterial cellulose (CBC) nanofibers is synthesized by a facile one-step hydrothermal method followed by thermal annealing at…
Silicon anodes offer high energy densities for next-generation lithium-ion batteries; however, their application is limited by severe volume expansion during cycling. Making silicon porous or nanostructured mitigates this expansion but…
Lithium-sulfur (Li-S) batteries offer substantial theoretical energy density gains over Li-ion bat-teries, a crucial factor for transportation electrification. In addition, sulfur is an earth-abundant, inexpensive material obtainable from…
Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, there are still significant challenges to overcome in these…
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…
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS$_{2}$, which is recently synthesized monolayer metal dichalcogenide. Comparison of 1H and 1T phases of monolayer SnS$_{2}$…
MoS2 atomic layers have recently attracted much interest because of their two-dimensional structure as well as tunable optical, electrical, and mechanical properties for next generation electronic and electro-optical devices. Here we have…
Natural abundance, impressive chemical characteristics and economic feasibility have rekindled the appeal for rechargeable sodium (Na) batteries as a practical solution for the growing energy demand, environmental sustainability and energy…
Mg batteries with oxide cathodes have the potential to significantly surpass existing Li-ion technologies in terms of sustainability, abundance, and energy density. However, Mg intercalation at the cathode is often severely hampered by the…
Monolayer films of transition metal dichalcogenides (in particular, MoS2, MoSe2, WS2, and WSe2) can be considered as ideal systems for the studies of high-temperature electron-hole liquids. The quasi-two-dimensional nature of electrons and…
Transition metal dichalcogenides (TMD) monolayers, holding potential as good sunlight absorbers, are promising materials for next-generation optoelectronic devices. They may enable ultrathin photovoltaic(PV) devices thanks to their…
Rational design of novel two-dimensional (2D) electrode materials with high capacity is crucial for the further development of Li-ion and Na-ion batteries. Herein, based on first-principles calculations, we systemically investigate Li and…