Structures, stabilities and work functions of alkali-metal-adsorbed boron α ₁-sheets

Abstract

In this study, we employed the density functional theory method to simulate Li-, Na- and K-adsorbed boron α₁-sheets(α₁-BSTs). After optimizing possible structures, we investigated their thermodynamic stabilities, barriers for metal atom diffusion on the substrate, and work functions. The computed results indicate that the work function of α₁-BST decreases significantly after the adsorption of Li, Na and K. Furthermore, under high hole coverage, these alkali-metal-adsorbed α₁-BSTs have lower work functions than the two-dimensional materials of greatest concern and the commonly used electrode materials Ca and Mg. Therefore, the Li-, Na- and K-adsorbed α₁-BSTs are potential low-work-function nanomaterials.

Keywords

Boron α₁-sheet / Binding energy / Migration barrier / Alkali metal adsorption / Work function

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