Electronic Properties of Boron and Nitrogen Doped Graphene

Abstract

Graphene is the thinnest 2-D material which can be regarded as a single layer of graphite. The unique electrical, mechanical and optical properties of graphene can be used in many technological applications. 2-D nanomaterials with semiconducting properties are of great interest since they can be applied in electronics industry. Pure graphene is a zerogap semiconductor or semimetal, since the electron states just cross the Fermi energy. However, the electronic properties of graphene can be tuned by doping boron or nitrogen atoms. Understanding the electronic properties in terms of density of states and band structure of doped graphene is of great relevance today. In our work, we have analyzed the electronic properties of boron and nitrogen doped graphene using Density Functional Theory (DFT). The stability and charge analysis of doped structures have been studied. The Local Density Approximation (LDA) calculations have been used to find the total energies of the structures. In addition to the electronics industry, doped graphene also has great potential to adsorb gas molecules. Therefore, we have analyzed the H2 molecule adsorption in pure, B-doped and N-doped graphene.

Intrinsic Properties of GO/RGO Bilayer Electrodes Dictate Their Inter-/Intralayer Intractability to Modulate Their Capacitance Performance

“…This finding indicates that layer-by-layer printing of GO and RGO should result in rather stable configurations. When hydrated K + and Cl – were incorporated in the system, the energy gap between HOMO and LUMO exceeded 1.5 eV, which was relatively high compared to the system with no hydrated ions . The HOMO–LUMO energy gap was also found to be significantly large in all four composite materials, demonstrating that the HOMO and LUMO further reoriented themselves throughout the structure in the presence of hydrated ions in such a way that it minimized the energy required to enable stable electronic structures.…”

A First Principles Investigation of the Bulk and Electronic Properties of Doped Armchair Graphene Nanoribbon for Sensing Dimethyl Disulphide

“…Several literary works claim that strategically inserting dopants or defects can change the sensing properties of graphene [14]. GNR contains doping to improve its qualities [19], [24].Before optimisation, the C-B and C-C bond lengths in boron doped AGNR with dimethyl disulphide are 1.42 and 1.43, respectively. As illustrated in Fig.…”

Fe2N/S/N Codecorated Hierarchical Porous Carbon Nanosheets for Trifunctional Electrocatalysis

“…The calculations further suggested a slight decrease in CC bond upon N doping (CN ≈ 0.139 nm, owing to almost similar size with C atoms) while significant increase in CC bond length upon S doping (CS ≈ 0.165 nm, owing to much large S atom in comparison to C atoms). [26b,27] The N doping led to minimum distortion to the planar structure of carbon, which suggested that the graphitic N can remain in‐plane with carbon. Much large CS bond on the other hand led to significant change to carbon plane with out‐of‐the‐plane doped S atom.…”