Modelling of Electron and Thermal Transport in Quasi-Fractal Carbon Nitride Nanoribbons

Abstract

In this work, using calculations based on the density functional theory, molecular dynamics, non-equilibrium Green functions method, and Monte Carlo simulation, we study electronic and phonon transport in a device based on quasi-fractal carbon nitride nanoribbons with Sierpinski triangle blocks. Modifications of electronic and thermal conductance with increase in generation g of quasi-fractal segments are estimated. Introducing energetic disorder, we study hopping electron transport in the quasi-fractal nanoribbons by Monte Carlo simulation of a biased random walk with generalized Miller–Abrahams transfer rates. Calculated time dependencies of the mean square displacement bear evidence of transient anomalous diffusion. Variations of anomalous drift-diffusion parameters with localization radius, temperature, electric field intensity, and energy disorder level are estimated. The hopping in quasi-fractal nanoribbons can serve as an explicit physical implementation of the generalized comb model.

Keywords

• quantum fractal
• carbon nitride
• density functional theory
• anomalous diffusion
• hopping
• Monte Carlo simulation