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A systematic study of electronic structure from graphene to graphane.

Prachi Chandrachud¹, Bhalchandra S Pujari, Soumyajyoti Haldar

¹Department of Physics, University of Pune, Ganeshkhind, Pune, India. prachiavi@gmail.com

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|March 16, 2011

Summary

Hydrogenating graphene transforms its electronic properties, creating insulating graphane. This process can be patterned to tune conductivity, revealing metallic phases and potential ferromagnetism.

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Preparation of Carbon Nanosheets at Room Temperature

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Published on: March 8, 2016

Area of Science:

Materials Science
Condensed Matter Physics
Computational Chemistry

Background:

Graphene, a single layer of carbon atoms, exhibits semi-metallic properties.
Graphane, a hydrogenated form of graphene, is an insulator.
Understanding the graphene-to-graphane transition is crucial for novel electronic materials.

Purpose of the Study:

To investigate the electronic structure changes during graphene hydrogenation to graphane.
To analyze the impact of hydrogen concentration on electronic properties.
To explore the potential for patterning graphene's electronic behavior.

Main Methods:

Density Functional Theory (DFT) calculations.
Analysis of electronic band structure for 18 hydrogen concentrations.
Charge density and Electron Localization Function (ELF) analysis.

Main Results:

Hydrogenation favors clustered configurations, forming islands.
Graphene transitions from semi-metal to metal (inhomogeneous) and then to insulator with increasing hydrogen coverage.
Patterning, such as creating armchair edges, can open a bandgap (e.g., 1.4 eV).
A weak ferromagnetic state can emerge with sublattice imbalance and odd hydrogen atoms.

Conclusions:

The electronic properties of graphene can be controllably tuned via hydrogenation and patterning.
Hydrogenated graphene exhibits complex electronic phases, including inhomogeneous metallic states.
Potential for designing novel electronic devices with tailored properties based on graphene and graphane structures.