Abstract
We present calculations based on Density Functional Theory of the structural stability and electronic properties of graphene-like nanosheets substitutional doping with dehydrogenated hydrocarbons (C5, C6, C7 and C8) and with a linear boron nitride molecule. The results reveal that these nanosheets show high-stability (pristine and doped) according to their cohesion energy and vibrational analysis. The nanosheet-dehydrogenated hydrocarbons systems: exhibit high polarity, semiconductor behavior, and low chemical potential. The BC61NH21 doped system possess the lowest-work function values. Furthermore, the proposed BC43NH15, BC52NH18, BC61NH21, BC70NH24 models can be used in electronic devices or sensing applications.
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