Graphene-Boron Nitride 2D Heterosystems Functionalized with Hydrogen: Structure, Vibrations, Optical Response, Electron Band Engineering and Bonding

Abstract:

We characterise from first principles the structure and bonding in 2D heterosystems made of bilayers or trilayers of graphene and graphene-like-materials (GLMs), stacked on top of each other, and functionalized using hydrogen. The effects of electron band gap opening and tuning, as well as formation of strongly bonded multilayers have been predicted. The linear and nonlinear optical and vibrational spectra were modelled for hydrogenated alternating graphene monolayers with insulating hexagonal boron nitride (h-BN) films. Here we focus mostly on the structural aspect of the 2D heterosystems. The simulated atomic and related electron structures indicate that submonolayer hydrogenation of the outer surfaces of multilayer systems induces covalent interlayer bonds and enables electron gap engineering in otherwise gapless graphene or wide-band gap h-BN. Calculated structural, vibrational, electronic and optical properties of the systems of interest aim to enabling in-situ noninvasive characterization of graphene based multilayers.

• Periodical: Advances in Science and Technology (Volume 98)
• Pages: 117-124
• DOI: https://doi.org/10.4028/www.scientific.net/AST.98.117
• Online since: October 2016
• Authors: Anatoli I. Shkrebtii*, Benjamin Wilk, Robert Minnings, Reinaldo Zapata-Penã, Sean M. Anderson, Bernardo S. Mendoza, Ihor M. Kupchak
• Keywords: 2D Heterosystems, Functionalization, Graphene, Hexagonal Boron Nitride h-BN Films, Hydrogen, Interlayer Bonding, Linear Optical Response, Nonlinear Optical Response, Vibrations

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