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

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Sibatov R. T., Khalili Golmankhaneh A., Meftakhutdinov R. M., Morozova E. V., Timkaeva D. A.

Fractal and Fractional, cilt.6, sa.2, 2022 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 6 Sayı: 2
  • Basım Tarihi: 2022
  • Doi Numarası: 10.3390/fractalfract6020115
  • Dergi Adı: Fractal and Fractional
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Social Sciences Citation Index (SSCI), Scopus, INSPEC, Directory of Open Access Journals
  • Anahtar Kelimeler: Anomalous diffusion, Carbon nitride, Comb model, Density functional theory, Hopping, Monte Carlo simulation, Quantum fractal
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

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.