Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping

Achieving a direct band gap in oxygen functionalized-monolayer scandium carbide by applying an electric field.

In the present paper, the band gap characteristics of oxygen functionalized-monolayer scandium carbide (monolayer Sc2CO2) under a perpendicular external electric field (E-field) were studied using DFT calculations for the potential application of MXene in optoelectronic and optical nanodevices. In contrast to general pristine single-layer materials under an external E-field, monolayer Sc2CO2 un...

Hydrogen storage in pillared Li-dispersed boron carbide nanotubes

Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron substitution in carbon nanotube greatly enhances the binding energy of Li atom to the nanotube, and this binding energy (~ 2.7 eV) is greater than the cohesive energ...

Stabilization of boron carbide via silicon doping.

Boron carbide is one of the lightest and hardest ceramics, but its applications are limited by its poor stability against a partial phase separation into separate boron and carbon. Phase separation is observed under high non-hydrostatic stress (both static and dynamic), resulting in amorphization. The phase separation is thought to occur in just one of the many naturally occurring polytypes in ...

Ni doping of semiconducting boron carbide

3d transition metal doping of semiconducting boron carbides

The introduction metallocenes, in particular ferrocene (Fe(η-C5H5)2), cobaltocene (Co(η-C5H5)2), and nickelocene (Ni(η-C5H5)2), together with the carborane source molecule closo-1,2-dicarbadodecaborane, during plasma enhanced chemical vapor deposition, will result in the transition metal doping of semiconducting boron carbides. Here we report using ferrocene to introduce Fe dopants, and a semic...