Computational discovery of single-layer III-V materials

Computational discovery of single-layer III-V materials

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 c...

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Veröffentlicht in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2013-04, Vol.87 (16), Article 165415
Hauptverfasser: Zhuang, Houlong L., Singh, Arunima K., Hennig, Richard G.
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Sprache:eng
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Condensed matter
Density
Devices
Mathematical analysis
Nanoelectronics
Searching
Stability
Synthesis
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container_issue 16
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container_title Physical review. B, Condensed matter and materials physics
container_volume 87
creator Zhuang, Houlong L.
Singh, Arunima K.
Hennig, Richard G.
description 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 G sub(0) W sub(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.
doi_str_mv 10.1103/PhysRevB.87.165415
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subjects Condensed matter
Density
Devices
Mathematical analysis
Nanoelectronics
Searching
Stability
Synthesis
title Computational discovery of single-layer III-V materials
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