The density functional theory is used to study the effect of the external biaxial strain on the
adsorption and diffusion of Li on the graphyne as an anode material in the Li-ion battery …

Good reversibility and high Li capacity is necessary to be balanced in the electrode
materials, the poor cycling performance of Li-ion battery (LIB) is usually caused by the …

We investigate the Dirac cone in α-graphdiyne, which is a predicted flat one-atom-thick
allotrope of carbon using first-principles calculations. α-graphdiyne is derived from graphene …

Understanding the mechanism of ferromagnetism in hexagonal boron nitride nanosheets,
which possess only s and p electrons in comparison with normal ferromagnets based on …

The appearance of vacancy defects could produce appropriate magnetic moment in
graphene and the sensitivity to absorb atoms/molecules also increases with this. In this …

By using first principles calculations, four two-dimensional BCN ternary sheets with ordered
and uniform element distribution are predicted based on the C, B, or N filled g-C3N4 sheet …