Electronic Properties Study Of 1T-MoS₂ Nanoribbons And 1T/2H-MoS₂ Homojunction Nanoribbons

With the development of nanotechnology,many kinds of two-dimensional nano materials have been widely researched on experiment and theory,which have obtained a lot of brilliant achievement.Two-dimensional nano materials tend to arise unique electronic properties because of limited electron motion in the system,and therefore become a hot field of physics and chemistry.Nowadays,many nano materials have been widely researched,such as molybdenum disulfide(MoS2),graphene,boron nitrode and so on.In these materials,MoS2 has caused great interest on nano electronic devices because of its unique structural characteristic.The experimental and theoretical research based on 2H phase MoS2 are studied extensively in recent years.In contrast,the studies of the electronic and magnetic properties 1T-MoS2 are sparse.In this article,we have investigated the electronic and magnetic properties of 1T-MoS2 nanoribbons and its hybrid 1T/2H homojunction nanoribbons.The zigzag and armchair models can be obtained by tailoring the 1T-MoS2 plane.Our results demonstrate that the zigzag nanoribbons exhibit ferromagnetic coupling between two edges and metallic feature.On the other hand,armchair ribbons are semiconducting regardless of their width.As the ribbon width increases,the bandgap of 1T armchair nanoribbons converges to an average value of ~0.43 eV as the width parameter Na = 3n + 1.Hybrid 2H-MoS2 domains,zigzag homojunctions are still predictable metallic,but its magnetism is essentially different from the ferromagnetic coupling of 1T zigzag ribbons,ferromagnetic and antiferromagnetic coupling appears alternatively and closely depend on the width of ribbon;armchair homojunctions are still semiconductor.In addition,the Fe doping with lower concentration in the edge can be antiferromagnetic coupling and dramaticlly increase the magnetic moment for zigzag ribbons,moreover decrease the band gap of armchair ribbons effectively.The abvoe study on MoS2 has directions on theory and significance for its electronic devices and magnetic application.