Defect-Induced Transport Enhancement in Carbon–Boron Nitride–Carbon Heteronanotube Junctions

Abstract

New heteromaterials, particularly those involving nanoscale elements such as nanotubes, have opened a wide window for the next generation of materials and devices. Here, we perform density functional theory (DFT) simulations combined with a Green’s function (GF) scattering approach to investigate the electronic transport properties of defective heteronanotube junctions (hNTJs) made of (6,6) carbon nanotubes (CNT) with a boron nitride nanotube (BNNT) as scatterer. We used the sculpturene method to form different heteronanotube junctions with various types of defects in the boron nitride part. Our results show that the defects and the curvature induced by them have a nontrivial impact on the transport properties and, interestingly, lead to an increase of the conductance of the heteronanotube junctions compared to the free-defect junction. We also show that narrowing the BNNTs region leads to a large decrease of the conductance, an effect that is opposite to that of the defects.

Towards nanotube-based sensors for discrimination of drug molecules

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Theoretical Study of Electronic and Thermoelectric Properties of Ultra-Thin Silicene and Germanene

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“…To provide extra evidences that support the capability of Tor for selective sensing of the ve targeted explosive molecules, we calculate the room-temperature current (I) for Tor without/with the analytes (shown in Fig. 7) using the following equation: 90,91…”

“…To provide extra evidences that support the capability of Tor for selective sensing of the five targeted explosive molecules, we calculate the room-temperature current ( I ) for Tor without/with the analytes (shown in Fig. 7) using the following equation: 90,91 where e = | e | is the electron charge, h is Planck's constant, T ( E ) is the electronic transmission probability calculated using GOLLUM, f is Fermi–Dirac distribution function, and μ LL and μ RL are the electrochemical potentials of the left and right leads, respectively.…”