Phonon thermal conductivity reduction in silicene nanotubes with isotope substitution

Abstract

Here we investigate the isotopic doping effects on phonon thermal conductivity of silicene nanotubes by employing molecular dynamics simulations

Phonon Thermal Transport in Silicene/Graphene Heterobilayer Nanostructures: Effect of Interlayer Interactions

“…15 As shown in Figure 3c,d, the inverse thermal conductivity (1/κ) of the nanoribbon is linear with its inverse length (1/L) at the ballistic-to-diffusive regime, which is confirmed in previous studies. 17,35 Here, at the RT κ ∞ of silicene, the monolayer is estimated to be ∼14 W/mK by linear fitting with the least square method, in good agreement with the previous simulation (∼12 W/mK) reported by Zhang. 15 More accurate results are recently reported using firstprinciples methods (20−30 W/mK; 36 15−30 W/mK 37 ) and machine learning potentials (33.7 ± 0.6 W/mK; 38 32.4 ± 2.9 W/mK 39 ).…”

“…Many previous studies have reported the thermal conductivity of freestanding graphene and silicene. − Theoretical and experimental studies have shown that the extremely high thermal conductivity of freestanding graphene is in the range of 2000–5000 W/mK near RT. , Accurate first-principle calculations and machine learning potentials are used to study the mechanical properties and thermal conductivity of silicene nanostructures. , The RT thermal conductivity of silicene (∼10–50 W/mK ,− ) is considerably smaller than that of graphene and bulk silicon, indicating that silicene has a greater advantage in thermoelectric materials. Recently, in-plane and cross-plane thermal conductivity of heterostructures were more under discussion because of their importance in the thermal management of nanodevices.…”

Rich p -type-doping phenomena in boron-substituted silicene systems

“…Nearly all two-dimensional materials possess very active surface/edge structures, so chemical modifications could be used to create dramatic transformations of fundamental properties, especially the semiconductor–semimetal/metal transitions [ 32 ], and those among the non-magnetic, ferromagnetic and anti-ferromagnetic spin configurations [ 33 ]. The graphene-related compounds with adatom/molecule chemisorptions [ 34 ] or guest-atom substitutions [ 35 ], have been clearly identified to exhibit the diverse phenomena [ 36 ] and have many potential applications [ 37 ]. The hydrogenated [ 38 ], halogenated [ 39 ], alkalized [ 40 ], aluminized [ 41 ] or oxidized [ 42 ] graphene systems are examples of those compounds.…”