Heat transfer regulation of hole defect graphene by nitrogen doping

Abstract

Using classical molecular dynamics simulation, we investigate the thermal transport properties of hole defect graphene nanoribbons (HD-GNRs) possing various doping concentration of nitrogen atoms. By changing the concentration of nitrogen atoms, we try to find an effective method to adjust the heat transfer of HD-GNRs. The results show that the existence of hole defect in graphene destroys the structural integrity of the GNRs, which causes great decrease in thermal conductivity. We detect that nitrogen doping is a very sensitive mode for hole defect graphene nanoribbons. The thermal conductivity of HD-GNRs can be greatly improved by decreasing the N doping concentration from 7 to 0.87 %.

Improving thermal conductivity of graphene films with assistance of melamine

“…from 0.64 at% to 1.35 at% with the increase of melamine addition). The in-plane thermal conductivity of rGO-M films is positively correlated with the content of graphitic N. The results are consistent with previous reports [36]. Among the three forms of N atoms, graphitic N preserves the graphene lattice's symmetry and electron conjugation [47].…”

“…Interestingly, melamine is also commonly used as precursor for preparing nitrogen-doped graphene [34,35]. Based on molecular dynamics simulation, it is found that N doping could mediate defects in the graphene, resulting in an enhancement of in-plane thermal conductivity of graphene [36,37].…”

Predicting structural properties of amorphous silicon carbonitride by atomistic simulation

“…Although current experiments provide some clues about the nano-structure of SiCN, it is still very difficult to ascertain the structure of nano-domains in molecular scale (Saha et al, 2005;Zhang et al, 2015). Atomistic simulation is quite useful on investigating nano-scale properties of materials, it was successfully used in simulation of nano-materials (Feng et al, 2014;Gong et al, 2015;Gou et al, 2015;Kroll, 2010;Liao et al, 2015aLiao et al, , 2015bLiu et al, 2015;Plimpton, 1995;Silvestre et al, 2012;Wang et al, 2015). In this work, molecular dynamics simulations with empirical potential were conducted to study the molecular structure of SiCN.…”