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 energy of lithium metal (~1.7 eV), preventing lithium from aggregation (or segregation) at high lithium doping concentration. The adsorption energy of hydrogen on the Li-dispersed boron carbide nanotube is in the range of 10 ~24 kJ/mol, suitable for reversible H2 adsorption/desorption at room temperature and near ambient pressure.Comment: 17 pages, 4 figure

A New Two-Dimensional Functional Material with Desirable Bandgap and Ultrahigh Carrier Mobility

Two-dimensional (2D) semiconductors with direct and modest bandgap and ultrahigh carrier mobility are highly desired functional materials for nanoelectronic applications. Herein, we predict that monolayer CaP3 is a new 2D functional material that possesses not only a direct bandgap of 1.15 eV (based on HSE06 computation), and also a very high electron mobility up to 19930 cm2 V-1 s-1, comparable to that of monolayer phosphorene. More remarkably, contrary to the bilayer phosphorene which possesses dramatically reduced carrier mobility compared to its monolayer counterpart, CaP3 bilayer possesses even higher electron mobility (22380 cm2 V-1 s-1) than its monolayer counterpart. The bandgap of 2D CaP3 can be tuned over a wide range from 1.15 to 0.37 eV (HSE06 values) through controlling the number of stacked CaP3 layers. Besides novel electronic properties, 2D CaP3 also exhibits optical absorption over the entire visible-light range. The combined novel electronic, charge mobility, and optical properties render 2D CaP3 an exciting functional material for future nanoelectronic and optoelectronic applications

A General Theorem Relating the Bulk Topological Number to Edge States in Two-dimensional Insulators

We prove a general theorem on the relation between the bulk topological quantum number and the edge states in two dimensional insulators. It is shown that whenever there is a topological order in bulk, characterized by a non-vanishing Chern number, even if it is defined for a non-conserved quantity such as spin in the case of the spin Hall effect, one can always infer the existence of gapless edge states under certain twisted boundary conditions that allow tunneling between edges. This relation is robust against disorder and interactions, and it provides a unified topological classification of both the quantum (charge) Hall effect and the quantum spin Hall effect. In addition, it reconciles the apparent conflict between the stability of bulk topological order and the instability of gapless edge states in systems with open boundaries (as known happening in the spin Hall case). The consequences of time reversal invariance for bulk topological order and edge state dynamics are further studied in the present framework.Comment: A mistake corrected in reference