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Sci Rep. 2016 Jul 6;6:29221. doi: 10.1038/srep29221.

The stability of aluminium oxide monolayer and its interface with two-dimensional materials.

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Institute for Structure and Function and Department of Physics, Chongqing University, Chongqing, 400044 People's Republic of China.
Institute of Materials Research and Engineering, A*STAR (Agency for Science, Technology and Research), #08-03, Innovis, 2 Fusionopolis Way, 138634 Singapore.
Centre for Advanced 2D Materials and Graphene Research, National University of Singapore, 6 Science Drive 2, 117546 Singapore.
Department of Physics, National University of Singapore, 2 Science Drive 3, 117542 Singapore.


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.

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