LDA+U and tight-binding electronic structure of InN nanowires

Abstract

In this paper we employ a combined {\it ab initio} and tight-binding approach to obtain the electronic and optical properties of hydrogenated InN nanowires. We first discuss InN band structure for the wurtzite structure calculated at the LDA+U level and use this information to extract the parameters needed for an empirical tight-binging implementation. These parameters are then employed to calculate the electronic and optical properties of InN nanowires in a diameter range that would not be affordable by {\it ab initio} techniques. The reliability of the large nanowires results is assessed by explicitly comparing the electronic structure of a small diameter wire studied both at LDA+U and tight-binding level.