Abstract
We employ first-principles density functional theory calculations to study the surface reconstruction, energetic stability, and electronic structure of diamond C(331) surface. Spontaneous formation of graphene-like stripes on the reconstructed surface is found to occur as the surface terrace C atoms transform from sp3 to sp2 hybridization upon structural relaxation. The comparison of the calculated absolute surface energies of C(331), C(111), and C(110) surfaces demonstrates the energetic stability of the graphitic-like C(331) surface. Local density of electronic states analysis reveals the occurrence of localized electronic states near the Fermi level, which may have a significant impact on the surface conductivity.
Highlights
Diamond holds a variety of extraordinary physical and chemical properties, facilitating its possible applications in novel functional devices [1,2,3,4,5,6,7]
We explore the formation of graphene-like stripes on a reconstructed high-index diamond C(331) surface using first-principles density functional theory (DFT) calculations
We carry out first-principles DFT calculations to study the spontaneous formation of graphene-like stripes on the reconstructed diamond C(331) surface
Summary
Diamond holds a variety of extraordinary physical and chemical properties, facilitating its possible applications in novel functional devices [1,2,3,4,5,6,7]. Graphitic-like surface reconstructions on stepped C(111) surfaces are predicated by first-principles calculations [9]. A unique character of diamond growth is the existence of sp2-hybridized bonds in the Graphene, a two-dimensional atomic crystal with graphite-like sp bonding, has attracted considerable interests due to its novel physical and chemical properties and its potential applications in nanoelectronics and optoelectronics [14]. We explore the formation of graphene-like stripes on a reconstructed high-index diamond C(331) surface using first-principles density functional theory (DFT) calculations. The driving force for the graphitic-like reconstruction is the presence of high-density dangling bonds on the surface, which gives rise to the rebonding (a) of top-layer atoms. The comparison of the calculated absolute surface energies of C(331), C(111), and C(110)
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