Computational discovery of single-layer III-V materials

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309 Scopus citations


Single-layer materials open up tremendous opportunities for nanoelectronic devices. Using a first-principles design approach we identify a previously unrecognized family of single-layer III-V materials. We determine their energetic and dynamical stability, identify a surprising reconstruction, and calculate their electronic properties using a hybrid density functional and the G0W0 method. Finally, we find that metal substrates stabilize these as-yet hypothetical materials. Our results provide guidance for experimental synthesis efforts and future searches of single-layer materials suitable for device applications.

Original languageEnglish (US)
Article number165415
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number16
StatePublished - Apr 8 2013
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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