Phonon thermal conductivity reduction in silicene nanotubes with isotope substitution

Abstract

We used molecular dynamics simulations to study the isotopic doping effects on phonon thermal conductivity in armchair silicene nanotubes (SNTs). The phonon thermal conductivity of armchair SNTs can be effectively tuned with isotope substitution. Randomly and superlattice-structured isotopic doping can significantly reduce thermal conductivity. By analyzing the phonon vibrational spectrum, we reveal the underlying physical insights into the relationship between randomly isotopic doping concentration and thermal conductivity. Given the same doping concentration, the superlattice-structured doping method can reduce thermal conductivity more significantly than the disordered doping. For the isotopic superlattice doping method, the completion between the phonon interfacial scattering and phonon tunneling may cause minimum thermal conductivity at the critical period length. This study provides a possible means to effectively reduce the thermal conductivity of thermoelectric SNTs through isotopic doping engineering.