Electrical And Thermal Properties Of Zigzag Graphene Nanobelt

Graphene as a one-atom-thick two-dimensional semimetal monolayer of carbonatoms, has been successfully created by mechanical stripping and epitaxial growthmethod. In the study of condensed matter, however, its electronic properties has become arelatively new and prosperity research field. In addition to understand the electronicstructure of graphene, modify the electronic structure of graphene is also one of the keyaspects. To open a metal band gap of graphene,some methods, such as hydrogenadsorption, N and B doping, etc have been proposed to modify the electronic structure ofgraphene.Because of excellent material performance in nanoscale devices, semiconductordevices, solar cells, and hydrogen storage materials and biological sensors, and otherfields has potential application value to graphene. However, thermal properties is a factorthat cannot be ignored in the device. In this paper, using the first principle method tocalculate the zigzag grapheme nanoribbon’ electronic transport properties by BN chaindoping and using non-equilibrium molecular dynamics method to simulate the thermalconductivity of graphene under different curvature. The results are divided into thefollowing sections:1. Using the density functional theory and nonequilibrium green’s function method,we calculate systematically the band, the density of states and the transmission spectrumof zigzag graphene nanoribon by BN chain doping. we study changes in the electrontransport properties of zigzag graphene nanoribbons(ZGNRs) by doping BN chains. Thestudy found that incorporation of BN chains destroyed zigzag graphene nanoscale’electronic transport properties. Doping makes the energy gap arises in the band structureof the zigzag graphene nanoribbons, that make phase transition s from Metal tosemiconductor. With the increase of number of BN chains, band gap is further increased.At the same time, electronic transmission coefficient decreases near the Fermi surface.Studies have also shown that doping position have a significant impact on zigzaggraphene nanobelts and electron transport properties.2. Using non-equilibrium molecular dynamics method to study the thermalconductivity of the single-layer zigzag graphene nanoribbons under bending deformationand length. The study found that with the increase of bending to zigzag graphenenanoribbons, the thermal conductivity increase with decreases. With the increase ofnanooribbons length, thermal conductivity also gradually increase, and has a k~Lβ relationship with length.