English

sp$^{2}$/sp$^{3}$ bonding controlling mechanism at the $\alpha$-Al$_{2}$O$_{3}|$graphene interface

Materials Science 2022-08-16 v1

Abstract

First-principles calculations reported here illuminate the effects of the interfacial properties of α\alpha-Al2_{2}O3_{3} and graphene, with emphasis on the structural and electronic properties. Various contact interfaces and different α\alpha-Al2_{2}O3_{3} surface terminations are considered with on and slightly-off stoichiometric aluminium oxide. We show that depending on whether aluminium or oxygen is in contact with graphene, an sp3sp^{3} structural deformation and spontaneous spin-polarization may occur next to the interface contact. Interestingly, some cases cause a pp-type doping in the graphene band structure, depending on the initial α\alpha-Al2_{2}O3_{3} geometry placed on graphene. The importance of leaving the surface dangling bonds of alumina saturated or not is also highlighted, and we show that it might be a control mechanism for opening a gap in graphene by the influence of the sp3sp^{3} bond between oxygen and carbon atoms at the interface. We discuss the potential of utilizing this sensitivity for practical applications.

Keywords

Cite

@article{arxiv.2208.07080,
  title  = {sp$^{2}$/sp$^{3}$ bonding controlling mechanism at the $\alpha$-Al$_{2}$O$_{3}|$graphene interface},
  author = {Renan P. Maciel and Chin Shen Ong and Daria Belotcerkovtceva and Yaroslav O. Kvashnin and Danny Thonig and M. Venkata Kamalakar and Olle Eriksson},
  journal= {arXiv preprint arXiv:2208.07080},
  year   = {2022}
}

Comments

10 pages, 6 figures, In submission process (peer review) at physical review research (PRR)