Computational discovery of single-layer III-V materials
2013; American Physical Society; Volume: 87; Issue: 16 Linguagem: Inglês
10.1103/physrevb.87.165415
ISSN1550-235X
AutoresHoulong Zhuang, Arunima K. Singh, Richard G. Hennig,
Tópico(s)2D Materials and Applications
ResumoSingle-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 ${G}_{0}{W}_{0}$ 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.
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