Structures, Stabilities and Work Functions of Alkali-metal-adsorbed Boron α1-Sheets

doi:10.1007/s40242-017-7038-5

Abstract

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.

Key words: Boron α₁-sheet, Binding energy, Migration barrier, Alkali metal adsorption, Work function

YI Tingting, ZHENG Bing, YU Haitao, XIE Ying. Structures, Stabilities and Work Functions of Alkali-metal-adsorbed Boron α₁-Sheets[J]. Chemical Research in Chinese Universities, 2017, 33(4): 631-637.

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Structures, Stabilities and Work Functions of Alkali-metal-adsorbed Boron α₁-Sheets

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