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.

Janus Type Monolayers of S-MoSiN2 Family and Van Der Waals Heterostructures with Graphene: DFT-Based Study

“…Absorption spectra of XMAN monolayers are presented in Figure 4 . The used computational approach is based on the Kubo–Greenwood formalism and described particularly in [ 9 , 21 ].…”

Editorial for Special Issue “Fractional Dynamics: Theory and Applications”

“…In the paper by Sibatov et al, "Modelling of Electron and Thermal Transport in Quasi-Fractal Carbon Nitride Nanoribbons" [9], the electronic and phonon transport in a device based on quasi-fractal carbon nitride nanoribbons with Sierpinski triangle blocks was studied. The hopping electron transport was analysed by introducing energetic disorder, and a transient anomalous diffusion was observed by the calculation of the mean squared displacement.…”