Computational synthesis of single-layer GaN on refractory materials.

The synthesis of single-layer materials relies on suitable substrates. In this paper, we identify suitable substrates for the stabilization and growth of single-layer GaN and characterize the effect of the substrate on the electronic structure of single-layer GaN. We identify two classes of epitaxial substrates, refractory metal diborides and transition-metal dichalcogenides. We find that the refractory diborides provide epitaxial stabilization for the growth and functionalization of single layer GaN. We show that chemical interactions of single layer GaN with the diboride substrates result in n-type doping of the single-layer GaN. Transition-metal dichalcogenides, on the other hand, although epitaxially matched, cannot provide sufficient thermodynamic stabilization for the growth of single layer GaN. Nonetheless, energy band alignments of GaN/metal chalcogenides show that they make good candidates for heterostructures. [ABSTRACT FROM AUTHOR]