Abstract

The study reports electrical properties of iron atom doped graphene nanosheets using Atomistix Tool Kit- Virtual NanoLab (ATK-VNL) QuantumWise simulation package. Density Function Theory (DFT) has been adopted for the present study. The introduction of iron atoms in a bare graphene nanosheet make changes in the band-structure of otherwise perfectly overlapped bandgap of pristine graphene nanosheets. The controlled amount of iron doping opens a small bandgap in graphene and that enhances gradually with further increase of doping concentration. Chemical potential measurement indicates a steady increase in the magnitude from - 5.661314 eV to - 5.910896 eV. The study depicts that the pristine graphene nanosheet exhibits a DOS value of ~330 eV-1 at energy value ~12 eV, but in case of its doped counterpart, the DOS values change to ~290 eV-1, ~270 eV-1 and ~250 eV-1 respectively for one, two and three atoms doped graphene nanosheets at a specific energy value of ~12 eV. The paper will address the total energy and transmission spectrum of bare and doped graphene nanosheets. The role of iron dopant in tuning the electrical properties of graphene nanosheets are studied extensively for application in nano-electronics. To the best of authors knowledge this is the first report on bandgap engineering in graphene nanosheets by controlled iron doping.

Keywords: Bandgap; Graphene; Doping; Nanosheet; Iron

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Biswas, S.; Sen, D.; Mukherjee, M. Beilstein Arch. 2020, 2020116. doi:10.3762/bxiv.2020.116.v1

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