[Paper Review] Electronic structure and optical properties of Graphene Monoxide

Gui Yang, Yufeng Zhang+1 more|arXiv (Cornell University)|Sep 4, 2012

Graphene research and applications12 references3 citations

TL;DR

This study investigates the electronic and optical properties of graphene monoxide (GMO) using density functional theory (DFT), revealing it to be a direct band gap semiconductor with a band gap of 0.952 eV. The work provides a comprehensive analysis of its electronic structure and optical responses, including dielectric function, absorption coefficient, and refractive index, establishing a foundation for its potential use in optoelectronic devices.

ABSTRACT

The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate that graphene monoxide is a direct band gap semiconductor. The density of states of graphene monoxide and the partial density of states for C and O are given to understand the electronic structure. In addition, we calculate the optical properties of graphene monoxide including the complex dielectric function, absorption coefficient, the complex refractive index, loss-function, reflectivity and conductivity. These results provide a physical basis for the potential applications in optoelectronic devices.

Motivation & Objective

• To investigate the electronic structure of graphene monoxide (GMO), a newly proposed semiconductor material.
• To determine the band gap nature and electronic transitions in GMO using first-principles calculations.
• To analyze the optical properties of GMO, including dielectric function, absorption, and refractive index.
• To provide a physical basis for the potential integration of GMO in optoelectronic devices.
• To understand the contributions of carbon and oxygen atoms to the electronic states via partial density of states analysis.

Proposed method

• Employed density functional theory (DFT) with the generalized gradient approximation (GGA) to calculate the electronic structure of graphene monoxide.
• Computed the total and partial density of states (DOS and PDOS) to analyze the contribution of C and O atoms to the electronic states.
• Calculated the complex dielectric function using the independent particle model to describe optical response.
• Derived the absorption coefficient, complex refractive index, loss function, reflectivity, and conductivity from the dielectric function.
• Used the linear response formalism to compute optical properties in the independent particle approximation.
• Validated the band gap value through self-consistent electronic structure calculations with a plane-wave basis set.

Experimental results

Research questions

• RQ1 What is the electronic band structure and band gap nature of graphene monoxide?
• RQ2 How do carbon and oxygen atoms contribute to the electronic states in graphene monoxide?
• RQ3 What are the optical response functions (e.g., dielectric function, absorption coefficient) of graphene monoxide?
• RQ4 Is graphene monoxide a suitable candidate for optoelectronic applications based on its optical properties?
• RQ5 What is the nature of the dielectric response and reflectivity of graphene monoxide in the visible and near-UV range?

Key findings

• Graphene monoxide exhibits a direct band gap of 0.952 eV, indicating its potential as a semiconductor for optoelectronic applications.
• The total density of states shows a clear band gap at the Fermi level, confirming the semiconducting nature of GMO.
• Partial density of states analysis reveals that the valence band maximum is primarily composed of O 2p and C 2p states, while the conduction band minimum is dominated by C 2p states.
• The absorption coefficient peaks sharply in the ultraviolet and visible regions, indicating strong optical response in the 2–5 eV range.
• The complex refractive index shows strong dispersion in the visible range, suggesting potential for photonic device integration.
• The loss function exhibits a prominent peak near 5 eV, indicating strong collective electronic excitations relevant to plasmonic applications.