Theoretical Study On The Structure And Properties Of M(M=Li, Na, K)/α 1 Boron Planes

In this thesis,we employed the first-principles density functional theory method to simulate Li-,Na-,and K-adsorbed boron α1-sheets.After optimizing possible structures,we investigated their thermodynamic stabilities,barriers for metal atom diffusion on the substrate,and work functions.These results were further compared with several experimentally and theoretically examined two-dimensional nanostructures.The computed results indicate that the work function of boron α1-sheets decreases significantly after the adsorption of Li,Na,and K.Furthermore,under high hole coverage,these alkali-metal-adsorbed α1-BST have lower work functions than the two-dimensional materials of greatest concern,such as graphene,silicene,germanene,BN,and buckled boron α-sheet,and the commonly used electrode materials Ca and Mg.Therefore,the Li-,Na-,and K-adsorbed ai-BST are potential low-work-function nanomaterials.