Computational synthesis of single-layer GaN on refractory materials

Arunima K. Singh, Richard G. Hennig

Research output: Contribution to journalArticlepeer-review

45 Scopus citations


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.

Original languageEnglish (US)
Article number051604
JournalApplied Physics Letters
Issue number5
StatePublished - Aug 4 2014
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)


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