First-Principles Investigations of InN Nonpolar Surface Functionalization

In this paper we present a theoretical investigation of the InN nonpolar surface functionalization and propose a grafting mechanism for different functional groups. Ab initio calculations were first applied to explore the electronic properties of clean surfaces; afterward, they were employed to address InN nonpolar surface functionalization. InN surfaces were found to be highly reactive upon exposure to the most common functional groups: methanethiol (CH3−SH), acetic acid (CH3−COOH), methylamine (CH3−NH2), and methanol (CH3−OH). They all strongly bind to the surface with exothermic reaction.