Thermal conductivity of disordered two-dimensional binary alloys.

Using non-equilibrium molecular dynamics simulations, we have studied the effect of disorder on the thermal conductivity of two-dimensional (2D) CN alloys. We find that the thermal conductivity not only depends on the substitution concentration of nitrogen, but also strongly depends on the disorder distribution. A general linear relationship is revealed between the thermal conductivity and the participation ratio of phonons in 2D alloys.

Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO3 interface.

A high-frequency optical phonon mode of SrTiO3 (STO) was found to assist the high-temperature superconductivity observed recently at the interface between monolayer FeSe and STO substrate. However, the origin of this mode is not clear. Through first-principles calculations, we find that there is a novel polar phonon mode on the surface layers of the STO substrate, which does not exist in the STO crystals.

What are grain boundary structures in graphene?

We have developed a new global optimization method for the determination of the interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain boundary (GB) between armchair and zigzag oriented graphene. We find two new grain boundary structures with a considerably lower formation energy of about 1 eV nm(-1) than those of the previously widely used structural models.