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锯齿型和扶手椅型六角形石墨烯分别跨接在两Au电极上,构成分子纳器件,同时考虑对六角形石墨烯分别进行B,N和BN局部规则掺杂.利用第一性原理方法,系统地研究了这些器件的电子输运特性.计算结果表明:B及BN掺杂到扶手椅型六角形石墨烯,对其电流有较好的调控效应,同时发现本征及掺杂后的锯齿型六角形石墨烯均表现为半导体性质,且N及BN掺杂时,表现出明显的负微分电阻现象,特别是N掺杂的情况,能呈现显著的负微分电阻效应,这也许对于发展分子开关有重要应用.通过其透射特性及掺杂诱发的六角形石墨烯电子结构的变化,对这些结果的内在原因进行了说明.
Zigzag and armchair type hexagonal graphene are respectively bridged on two Au electrodes to form a molecular nano-device, and at the same time, partial regular doping of hexagonal graphene with B, N and BN is considered respectively. By using the first-principle method, The electron transport properties of these devices were systematically investigated. The calculated results show that B and BN are doped into the armchair hexagonal graphene, which has a good regulation effect on the current. At the same time, intrinsic and doped zigzag Type hexagonal graphene showed semiconducting properties, and N and BN doping, showing a significant negative differential resistance phenomenon, especially in the case of N doping, can exhibit significant negative differential resistance effect, which may be the development of molecules The switch has an important application.The inherent causes of these results are illustrated by their transmission properties and the doping-induced changes in the hexagonal graphene electronic structure.