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

作　　者：YI Tingting ZHENG Bing YU Haitao XIE Ying 

机构地区：[1]Key Laboratory of Functional Inorganic Material Chemistry, Ministry of Education, School of Chemistry and Materials Science, Heilongfiang University, Harbin 150080, P. R. China

出　　处：《Chemical Research in Chinese Universities》2017年第4期631-637,共7页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China（Nos.21173072, 21601054）.

摘　　要：In this study, we employed the density functional theory method to simulate Li-, Na- and K-adsorbed boron α1-sheets（al-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.In this study, we employed the density functional theory method to simulate Li-, Na- and K-adsorbed boron α1-sheets（al-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.

关 键 词：Boron α1-sheet Binding energy Migration barrier Alkali metal adsorption  Work function 

分 类 号：O614.11[理学—无机化学] X703[理学—化学]