Numerical study on electronic properties of a molecular wire based on BC3 zigzag nanotube

Abstract

Electronic properties of a molecular wire based on a single-walled zigzag BC3 nanotube (n, 0) are investigated using tight-binding model combined with Green’s function theory and Landauer formalism. Our results indicate that these nanotubes have semiconducting properties. By increasing n, band gap of single-walled BC3 nanotubes are inversely proportional to nanotube diameter. On the other hand, a semiconductor–metal transition is demonstrated at a specific diameter in (n, 0) BC3 (if n is not in multiple of 3). Furthermore, the obtained results indicate that transmission probability mimics the behavior of density of states at all energy ranges. The current–voltage curves have nonlinear behavior and staircase structure. There is also a voltage drop in the first step on I–V characteristics with an increase in the diameter of the nanotube.