Abstract：
:The miniaturization of future electronic devices requires the knowledge of interfacial properties between two-dimensional channel materials and high-κ dielectrics in the limit of one atomic layer thickness. In this report, by combining particle-swarm optimization method with first-principles calculations, we present a detailed study of structural, electronic, mechanical, and dielectric properties of Al2O3 monolayer. We predict that planar Al2O3 monolayer is globally stable with a direct band gap of 5.99 eV and thermal stability up to 1100 K. The stability of this high-κ oxide monolayer can be enhanced by substrates such as graphene, for which the interfacial interaction is found to be weak. The band offsets between the Al2O3 monolayer and graphene are large enough for electronic applications. Our results not only predict a stable high-κ oxide monolayer, but also improve the understanding of interfacial properties between a high-κ dielectric monolayer and two-dimensional material.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Song TT,Yang M,Chai JW,Callsen M,Zhou J,Yang T,Zhang Z,Pan JS,Chi DZ,Feng YP,Wang SJdoi
10.1038/srep29221subject
Has Abstractpub_date
2016-07-06 00:00:00pages
29221issn
2045-2322pii
srep29221journal_volume
6pub_type
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