Atomic structure for Mg on InN(0001) surface

Structures of Mg adsorbed on InN(0001) surfaces are theoretically investigated by first-principle calculations. Of all the structures examined, the structure of InN(0001)–(3×3)R30° as caused by Mg adsorption at the Top sites with 1/3 monolayers coverage is most energetically favorable. Mg atoms may also substitute indium atoms, or accumulate at the voids inside InN film. The interstitial Mg defects may act as a potential source of compensation for the p-type behavior of Mg-doped InN at the surface.