Stabilizing Graphitic Thin Films of Wurtzite Materials by Epitaxial Strain

Recent theory [Phys. Rev. Lett. 96, 066102 (2006)] and experiment [Phys. Rev. Lett. 99, 026102 (2007)] show that (0001) ultrathin films of wurtzite (WZ) materials surprisingly transform into a stable graphitelike structure, but the stability is limited to thicknesses of only a few atomic layers. Using first-principles calculations of both freestanding and substrate-supported thin films, we predict that the thickness range of stable graphitic films depends sensitively on strain and can be substantially extended to much thicker films by epitaxial tensile strain. Moreover, the band gap of the stable strained graphitic films can be tuned over a wide range either above or below that of the bulk WZ phase.