Journal of Physical Chemistry C
Journal of Physical Chemistry C
5 years ago

Metal–Semiconductor Transition of Single-Wall Armchair Boron Nanotubes Induced by Atomic Depression

Metal–Semiconductor Transition of Single-Wall Armchair Boron Nanotubes Induced by Atomic Depression
Hui Li, Lishu Zhang, Jie Li, Xinyue Dai
First-principles density functional theory (DFT) and nonequilibrium Green’s function (NEGF) are used to calculate the electronic structures and transport properties of single-wall boron nanotubes (BNTs). The performance transformation induced by the concave deformation of center atoms in the hexagon is also studied. The results indicate that the original BNTs are metals, but the distorted armchair BNTs are semiconductors. The energy gaps over 0.6 eV in the density of states (DOS) and transmission spectra of the distorted armchair BNT devices show their pronounced field effect transistor characters. Additionally, the transport properties of the original (5, 0) BNT device clearly demonstrate a slight negative differential resistance (NDR) when the voltage is 0.1–0.2 V. This paper proposes that the transition from metal to semiconductor of armchair BNTs can be realized by the depression of the boron atoms in the hexagon center. This work provides insight into the electronic transport properties of BNTs.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b08309

DOI: 10.1021/acs.jpcc.7b08309

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