Core properties and the role of screw dislocations in the bulk n-type conductivity in InN.

First principles calculations, based on density functional theory, have been carried out to investigate the role of screw dislocations in the bulk n-type conductivity which is usually observed in indium nitride. Energetics, atomic and electronic structures of different core configurations of dislocations, running along the [0001] polar or along the [112[combining macron]0] non-polar direction, have been determined and compared. This enabled inspection of the modifications in the properties of screw dislocations when the growth direction is changed.

Impact of screw and edge dislocations on the thermal conductivity of individual nanowires and bulk GaN: a molecular dynamics study.

We report the thermal transport properties of wurtzite GaN in the presence of dislocations using molecular dynamics simulations. A variety of isolated dislocations in a nanowire configuration are analyzed and found to considerably reduce the thermal conductivity while impacting its temperature dependence in a different manner. Isolated screw dislocations reduce the thermal conductivity by a factor of two, while the influence of edge dislocations is less pronounced.