InN doped with Zn: Bulk and surface investigation from first principles

Structures and stabilities of Zn adsorption and incorporation at InN surfaces are systematically investigated by first-principles calculations. An InN (0001)–(2×2) surface covered by 3/4 monolayer Zn adsorption atoms at the H3 sites is found to be energetically favorable. The calculated surface energies demonstrate the stability of Zn-incorporated surfaces. Substitutional defects may act as a potential source for the bulk and surface p-type behavior in Zn-doped InN.

► We investigated theoretically the stability of the Zn dopants at InN surface.
► Zn atoms prefer to adsorb at the H3 sites of InN (0001) surface.
► Zn may be a potential candidate for p-type InN.