Electronic And Transport Properties Of PSi@moS₂ Nanocables

The rapid development of semiconductor industry, the rapid change of integrated circuit scale and the decreases of integration prompt us had to come up with enough energy to deal with the continuous miniaturization of electronic devices,at the same time also prompted us to constantly explorenew materials.MoS₂ by its excellent semiconductor properties, is hope that the continuation of the continuation of the material of Moore’s law.Compared to grapheme’s zero band gap, MoS₂ can control the energy gap, compared with the three-dimensional phase structure of silicon material, MoS₂ has 2d layer structure, it could used to manufacturing specifications are smaller and more efficient semiconductor chip, will be in a new generation of nano device has wider application.In order to explore a new type of functional materials that which ismore valuable,electronic structures and transport properties of prototype MoS₂ nanotube（15, 0） nanocables, including undoped PSi@MoS₂ and B- and P- doped PSi@MoS₂（where PSi refers as polysilane）, are investigated using the density functional theory（DFT） and the non-equilibrium Green’s function（NEGF） methods. It is found that transport properties of two-probe systems by sandwiching finite long nanocables between two Au electrodes are basically in agreement with the electronic structures of their corresponding infinite long systems. Encapsulating undoped and doped PSi nanowires inside the MoS₂ nanotubes could not significantly affect the electronic and transport properties. B-doping and P-doping upon PSi play different influences on the electronic and transport properties. B-doping may exert constructive and destructive effects on electron transporting depending on its position and applied bias direction, while P-doping displays negligible effect. In addition, we found that bi-doping by two adjacent B atoms could slightly enhance the conductivity. These results could offer some clue for experiments to achieve nanoelectronic devices with intrinsic transport property of MoS₂ nanotubes.