Theoretical predictions of wurtzite III-nitride nano-materials properties.

In this paper, top-down and bottom-up approaches are used to predict material properties of group III-nitride nanostructures. The first approach calculates the melting temperature, melting enthalpy, Debye temperature and energy bandgap of InN, GaN and AlN through classical thermodynamics. The second approach calculates the surface energies in the liquid and solid states of the considered nitrides materials through molecular dynamics. Moreover, the liquid and solid surface energies of the zinc-blende and wurtzite III-V materials are compared. Finally, the phase diagram of a ternary III-nitride nanomaterial, AlGaN, is presented and the variation of its energy bandgap with composition is predicted.