Ab initio synthesis of single-layer III-V materials

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117 Scopus citations


The discovery of a novel material requires the identification of the material's composition as well as of suitable synthesis conditions. We present a data-mining approach to identify suitable substrates for the growth of two-dimensional materials and apply the method to the recently predicted two-dimensional III-V compounds. We identify several lattice-matched substrates for their epitaxial growth, stabilization, and functionalization. Density-functional calculations show that these substrates sufficiently reduce the formation energies of the metastable two-dimensional materials to make them thermodynamically stable. We show that chemical interactions of the two-dimensional materials with the substrates shift the Fermi level of these materials, resulting in doping. The large adsorption energies and strong doping indicate that these metals should provide good electrical contact to enable transport measurements and electronic applications.

Original languageEnglish (US)
Article number245431
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number24
StatePublished - Jun 19 2014
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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