Dresden 2017 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 79: Poster: New Materials

HL 79.6: Poster

Donnerstag, 23. März 2017, 15:00–19:00, P2-OG3

Sensing Properties of Carbon-Nanotube/Boron-Nitride-Nanotube Heterojunction towards Carbon Monoxide: A First Principles Study — •Shahim Vedaei and Ebrahim Nadimi — Center for Computational Micro and Nanoelectronics, Faculty of Electrical Engineering, K. N. Toosi University of Technology, Tehran, Iran

Detection of carbon monoxide (CO), known as silent killer, is of great importance. Nanotubes could be considered as useful materials for gas sensing applications due to their large surface to volume ratio. But carbon nanotubes (CNT) have almost no interaction with CO molecule and boron nitride nanotubes (BNNT) shows small binding energy of about 0.2 eV. However, we find that, the CNT/BNNT/CNT heterojunctions with appropriate BNNT length show binding energies with CO of the order of 1 eV. The calculations have been performed within pseudopotential density functional theory (DFT) as implemented in SIESTA code. Non-stoichiometric BNNT layers as well as interface bonding (N-C or B-C) could strongly influence the adsorption energy and consequently the sensing behavior. The results show that such heterojunction could be a promising candidate for CO detection.