Tuning the Electronic Properties of Graphane via Hydroxylation: An Ab Initio Study

Abstract

The thermodynamic stability of hydroxylated graphane, that is, fully sp 3 graphene derivatives coordinated with −H and −OH groups, has been recently demonstrated by ab initio calculations. Within the density functional theory approach, we investigate the electronic property modifications of graphane by progressive hydroxylation, that is, by progressively substituting −H with −OH groups. When 50% of graphane is hydroxylated, the energy bandgap reaches its largest value of 6.68 eV. The electronic affinity of 0.8 eV for graphane can widely change in the 0.28–1.60 eV range depending on the geometric configuration. Hydroxylated graphane has two interfaces with vacuum, hence its electron affinity can be different on each interface with the formation of an intrinsic dipole perpendicular to the monolayer. We envisage the possibility of using hydroxylated graphane allotropes with tunable electronic affinity to serve as interfacial layers in 2D material-based heterojunctions.

Molecular Dynamics Modeling of Thermal Contraction, Heat Capacity, and Thermal Rippling of Graphane and Fluorographene for Thermal Applications

“…11,12 Graphane was predicted theoretically a decade and a half ago, 8 which is the fully hydrogenated analogue of graphene. For this new twodimensional material, the electronic properties change markedly, 13,14 system of graphene while retaining the original hexagonal bonding arrangement. 15,16 Accordingly, graphene, which is highly conductive, is converted from a semimetal into an insulator.…”

“…Graphane is a two-dimensional, honeycomb-hydrogenated form of graphene, and its properties and structure can be manipulated by reversible hydrogenation. , Graphane was predicted theoretically a decade and a half ago, which is the fully hydrogenated analogue of graphene. For this new two-dimensional material, the electronic properties change markedly, , since hydrogenation interrupts the π-bonding system of graphene while retaining the original hexagonal bonding arrangement. , Accordingly, graphene, which is highly conductive, is converted from a semimetal into an insulator. This two-dimensional material may therefore have more favorable electronic properties than graphene for certain applications. , Furthermore, the structure and conductivity of graphene may be fully restored, since hydrogenation is reversible.…”

Atomic-scale study of TiO2-GR nanohybrid formation by ALD: the effect of the gas phase precursor

“…14 It is possible to modify its electronic and chemical properties through functionalization; surface coatings with different functional groups and couplings in heterostructures become very relevant in building hybrid materials with a high range of applications. 14,15…”

“…14 It is possible to modify its electronic and chemical properties through functionalization; surface coatings with different functional groups and couplings in heterostructures become very relevant in building hybrid materials with a high range of applications. 14,15 The hybrid titanium dioxide-graphene (TiO 2 -GR) is a new nanomaterial with improved properties, increasing its potential applications. 16 This nanocomposite is very attractive for manufacturing inorganic compounds with GR matrices thanks to its unique electronic properties, high transparency, exible structure, and large theoretical specic surface area.…”