Atomistic insights into charge transfer and lattice thermal transport in boron-functionalized DWCNT.

This study investigates the influence of boron (B) doping on the electrical and thermal transport properties of double-walled carbon nanotubes (DWCNT) with chiral indices (8,0) @ (17,0) over a wide temperature range. Boron incorporation modulates the partial charge distribution, enhancing p-type semiconducting behavior at low doping concentrations, while higher doping levels induce substitutional disorder and defect formation, leading to reduced electrical conductivity. Thermal transport is also affected, as defect-induced phonon scattering and mass-difference effects suppress phonon propagation at elevated doping levels. The results highlight the critical role of both dopant concentration and temperature in controlling charge redistribution, phonon scattering, and overall transport efficiency in DWCNT. All simulations were performed using classical molecular dynamics (MD) techniques. Double-walled carbon nanotube structures with chiral indices (8,0)@(17,0) were constructed and doped with boron at concentrations ranging from 0 to 9.65%. Partial atomic charges were analyzed to study charge redistribution, and non-equilibrium MD simulations were employed to compute thermal conductivity. Temperature-dependent behavior was evaluated by performing simulations across a broad temperature range. The interactions between carbon and boron atoms were modeled using validated force fields suitable for covalent systems, and phonon scattering effects were analyzed to quantify the impact of doping on thermal transport.