Following the emergence of many novel two-dimensional (2D) materials beyond graphene,
interest has grown in exploring implications for fundamental physics and practical …

Publisher Summary This chapter discusses the phonon transport in molecular dynamics
(MD) simulations. The chapter presents a formulation for studying the thermal transport in …

Graphene is an outstanding material with ultrahigh thermal conductivity. Its thermal transfer
properties under various strains are studied by reverse nonequilibrium molecular dynamics …

We have investigated the thermal conductivity of graphene nanoribbons (GNRs) with
different edge shapes as a function of length, width, and strain using nonequilibrium …

Applying stress/strain on a material provides a mechanism to tune the thermal conductivity of
materials dynamically or on demand. Experimental and simulation results have shown that …

Two-dimensional (2D) carbon allotrope called penta-graphene was recently proposed from
first-principles calculations and various similar penta-structures emerged. Despite significant …

Strain engineering is one of the most promising and effective routes toward continuously
tuning the electronic and optic properties of materials, while thermal properties are generally …

Silicene—the silicon counterpart of graphene—has a two-dimensional structure that leads to
a host of interesting physical and chemical properties of significant utility. We report here an …

We have investigated the possible mechanisms of phonon scattering by nanostructures and
defects in PbTe-X (X= 2% Sb, Bi, or Pb) thermoelectric materials systems. We find that …

Phosphorene, a single layer of black phosphorus, has attracted considerable attention
recently due to its intriguing structures and fascinating electronic properties. In particular, its …