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TiC3 Monolayer with High Specific Capacity for Sodium-Ion Batteries.
An ideal anode material, a metallic TiC3 monolayer with not only remarkably high storage capacity of 1278 mA h g-1 but also low barrier energy and open-circuit voltage, is identified through first-principles swarm-intelligence structure calculations.
Two-Dimensional PC6 with Direct Band Gap and Anisotropic Carrier Mobility.
First-principle unbiased structure search calculations are made to identify a new buckled graphene-like PC6 monolayer with a number of desirable functional properties, making it a promising candidate for applications in electronic and photovoltaic devices.
Hexagonal BC2N with Remarkably High Hardness
Pursuit of materials with desirable mechanical properties is an eternal theme. The reported BC2N exhibiting high hardness and superior stability is deemed as the potential alternative to diamond.
Predicted Pressure-Induced Superconducting Transition in Electride Li_{6}P.
It is reported that a pressure-induced stable Li_{6}P electride, identified by first-principles swarm structure calculations, becomes a superconductor with a predicted superconducting transition temperature T_{c} of 39.3 K, which is the highest among the already known electrides.
Stable and metallic two-dimensional TaC2 as an anode material for lithium-ion battery
Relative to advanced cathode materials, anode materials have become one of the key factors to hamper the performance improvement of lithium-ion batteries (LIBs). Recently, two-dimensional (2D)
Metallic P3C monolayer as anode for sodium-ion batteries
Sodium-ion batteries (SIBs) have become one of the most promising energy storage devices due to the high abundance and safety of sodium.
Pressure-Induced Stable Li5P for High-Performance Lithium-Ion Batteries
Black phosphorus, the result of white P under high pressure, has received much attention as a promising anode material for Li-ion batteries (LIBs). However, the final product of lithiation, P63/mmc
Gradually varying mechanical properties of in situ synthesized NbC–Fe-graded composite coating
NbC–Fe-graded composite coating was fabricated by in situ synthesis using a pure niobium plate and grey cast iron as the raw materials. SEM analysis demonstrates that the thickness of coating is