Electronic Structures And Transport Properties Of Modified MoS₂ Nanotubes

In this paper,the density functional theory?DFT?and non-equilibrium Green's function?NEGF?method are used to divide the research into two parts:The first part is to investigate the effect of S vacancies in the armchair?8,8?the electronic structures of MoS₂ NT and influence the transport properties.Through the optimization of energy structure optimization of the five kinds of relatively stable system defects,the study found that vacancies tend to locate in the inner layer.The influence of electronic structure calculation shows that the sulfur vacancy of different positions on the band structure of outer layer is obviously different.The sulfur vacancy donor for receptor,and the inner sulfur vacancy behavior.Only the receptor status has a dual role: one is the introduction of vacancy gap is reduced and the additional involvement of electron or hole transport,electrical conductivity of the system plays a promoting role;in addition,the local state sulfur vacancy occurs scattering and trapping effect,conductivity of the system plays a suppressive role.Two sulfur vacancy factors on the electronic transport properties of nanotubes into effect was found,vacancies,the conductivity is enhanced;the outer space of sulfur vacancy more conducive to the increase of conductivity,which may be due to the injection of electron donor and acceptor states.In addition,a high number of sulfur vacancies do not seem to be conducive to enhancing the conductivity,which may be due to the strong hole trapping effect.The second part shows?FeCpVCp?n is packed in Mo S₂ NT to form?FeCpVCp?n@MoS₂NT composite nano materials,and the electronic structure and transport properties were explored.The study showed that in the MoS₂ NT with?FeCpVCp?n introduced more stable formation of n system,improved the conductivity.magnetism will be accompanied by a package introduction,moreover,ferromagnetic?FeCp VCp?n@MoS₂NT has relatively high thermal stability.At the same time,The purpose of?FeCpVCp?n@MoS₂NT composite system is to study the transport properties and electronic structure of consistent results,?FeCpVCp?n nanowires play a major role in the transport process of the electronic system,in addition,leading and nanowires compared to shell MoS₂ nanotubes in the electron transport process also played small effects.?FeCpVCp?n@MoS₂NT composites depend on the conductivity of the spin orbit,spin down track of system conductivity than spin up to track.We can draw a conclusion:?FeCpVCp?n into MoS₂ NT can effectively improve the conductivity of the original system,and play a leading role in the transport properties of the system,which is of great significance for the research of new functional materials.