Simulações de sensores de gás nanoscópicos baseados em nanotubos de carbono: estrutura eletrônica e transporte de elétrons / Computational simulations of nanoscopic gas sensors based on carbon nanotubes: electronic structure and electronic transport

AUTOR(ES)

Amaury de Melo Souza

DATA DE PUBLICAÇÃO

2011

RESUMO

Since their discovery by S. Iijima in 1991, carbon nanotubes have been considered as one of the most promising nanostructured materials for the development of new nanoscopic electronic devices. Due to its high surface area to volume ratio, this material stands out as a candidate for possible gas sensoring applications. In this thesis, we have studied, by means of computational simulations, the possibility of using carbon nanotubes containing nitrogen defects (the so-called CNx nanotubes) as gas sensors. In the first part, we have performed electronic structure calculations based on Density Functional Theory (DFT) of several systems to address the possible binding of different molecules to the nanotube surface. Our results indicate that, among the molecules which were investigated, carbon monoxide and ammonia adsorb more easily to the nanotube surface. In the second part of this thesis, we have performed calculations of the transport properties by means of non-equilibrium Greens function formalism (NEGF). The results have shown that the nitrogen-defect carbon nanotubes could be used to detect, mainly carbon monoxide and ammonia molecules. On the other hand, when dealing with the selectivity of this system, it seems to be not possible to distinguish these gases, in the case of inserting the system in a environment containing a mixture of these molecules. Finally, we have simulated carbon nanotubes with defects randomly distributed along its length, in order to take into account disordering factors usually found in more realistic nanosensors.

ASSUNTO(S)

ab-initio calculations (dft) cálculos ab-initio (dft) carbon nanotubes electronic structure electronic transport properties estrutura eletrônica gas sensors nanotubos de carbono proporiedades de transporte eletrônico sensores de gás

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