In this presentation, I will give a report of our recent works on silicene and borophene. In 2012, our collaborators successfully grew monolayer silicon sheets on Ag(111) surface. According to the combination of experimental STM investigation and the first principles calculations, we have provided the most reasonable atomic models of several reconstructed structures of monolayer silicene on Ag(111) surface, especially the √3×√3 super structure, in which the Dirac fermion properties on silver are discovered for the first time. Based on this work, we further study the configurations and electronic structures of nanoribbons and multilayer silicene. Moreover, the first principles calculation are employed to study the physical and chemical fictionalizations of silicene, for tuning the electronic properties and propose a hybridization way to turn silicene to be great 2D topological insulator, which has great application potential in future nanoelectronics. In addition, we also employed DFT calculation to unravel the atomic and electronic structures of borophene on Ag(111) recently synthesized using molecular beam epitaxial method. Due to the effect of Ag(111) substrate, the new discovered monolayer borophene has two competitive structures. Both structures can be found in previous theoretical predicted low-lying isomers. According to the calculation, the 2D borophene has metallic properties.
Biography
Dr. Hui Li received her Ph.D. in Chemistry from the Nanjing University at 2008 and carried out her post-doctoral research at National University of Singapore (2008-2009) and University of Nebraska Lincoln (2009-2012). After that, he came back to China as an “Institute-BaiRen” associate professor in Institute of Physics, CAS. Now, his research mainly focuses on first principles studies of interfacial water systems and novel 2D materials.