By using the first-principles calculations, structural and electronic properties of Au and Ti adsorbed WS2 monolayers are studied systematically. For Au-adsorbed WS2, metallic interface states are induced in the middl...By using the first-principles calculations, structural and electronic properties of Au and Ti adsorbed WS2 monolayers are studied systematically. For Au-adsorbed WS2, metallic interface states are induced in the middle of the band gap across the Fermi level. These interface states origin mainly from the Au-6s states. As to the Ti adsorbed WS2, some delocalized interface states appear and follow the bottom of conduction band. The Fermi level arises into the conduction band and leads to the n-type conducting behavior. The n-type interface states are found mainly come from the Ti-3d and W-5d states due to the strong Ti–S hybridization. The related partial charge densities between Ti and S atoms are much higher and increased by an order of magnitude as compared with that of Au-adsorbed WS2. Therefore, the electron transport across the Ti-adsorbed WS2 system is mainly by the resonant transport, which would further enhances the electronic transparency when monolayer WS2 contacts with metal Ti. These investigations are of significant importance in understanding the electronic properties of metal atom adsorption on monolayer WS2 and offer valuable references for the design and fabrication of 2D nanodevices.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.91321102,11304257,and 61227009)the Natural Science Foundation of Fujian Province,China(Grant Nos.2011J05006,2009J05149,and 2014J01026)+2 种基金the Foundation from Department of Education of Fujian Province,China(Grant No.JA09146)Huang Hui Zhen Foundation of Jimei University,China(Grant No.ZC2010014)the Scientific Research Foundation of Jimei University,China(Grant Nos.ZQ2011008 and ZQ2009004)
文摘By using the first-principles calculations, structural and electronic properties of Au and Ti adsorbed WS2 monolayers are studied systematically. For Au-adsorbed WS2, metallic interface states are induced in the middle of the band gap across the Fermi level. These interface states origin mainly from the Au-6s states. As to the Ti adsorbed WS2, some delocalized interface states appear and follow the bottom of conduction band. The Fermi level arises into the conduction band and leads to the n-type conducting behavior. The n-type interface states are found mainly come from the Ti-3d and W-5d states due to the strong Ti–S hybridization. The related partial charge densities between Ti and S atoms are much higher and increased by an order of magnitude as compared with that of Au-adsorbed WS2. Therefore, the electron transport across the Ti-adsorbed WS2 system is mainly by the resonant transport, which would further enhances the electronic transparency when monolayer WS2 contacts with metal Ti. These investigations are of significant importance in understanding the electronic properties of metal atom adsorption on monolayer WS2 and offer valuable references for the design and fabrication of 2D nanodevices.
