Effect of Li Adsorption on Work Function Modulation of Bilayer α-Borophene: A Theoretical Study

doi:10.6023/A19120455

Abstract

As a new member of the two-dimensional nanomaterial family, borophene is regarded as a potential material platform for nanoscale electronic devices. Especially, borophene-based electrodes have potential application values in light-emitting diodes, organic light-emitting diodes, organic solar cells and field emitters. Therefore, the work function modulation (to an optimal value) of borophene is highly important to maximize the energy conversion efficiency and performance of the device. Based on the first-principles density functional theory, the effects of Li adsorption on the structure, electronic properties and work function of double-layer α-borophene (DBBP) are studied. The calculation results show that Li adsorption can effectively adjust the work function of DBBP from 4.65 eV to 1.96~4.46 eV with different Li contents. This engineering range is superior to what are reported in the literatures for Li-adsorbed monolayer BBP (modified from 4.16 eV to 2.31~3.67 eV), and double-layer graphene with intercalated Li (3.4~3.9 eV) and K (3.3~3.8 eV). The work functions of Li_2(D)/DBBP (3.73 eV) and Li_3(D)/DBBP (2.91 eV) are close to the commonly used electrode materials Mg and Ca, respectively, while the work function of Li_4(D)/DBBP is even lower than Ca. In addition, the factors that affect the work function reduction of Li_n/DBBP relative to DBBP, such as configuration, substrate deformation, binding energy, electron transfer, charge rearrangement, electrostatic potential, vacuum and Fermi level, are systematically studied. The results demonstrate that the decrease in the Li_n/DBBP work function is mainly due to the change in Fermi level, while the change in vacuum level only plays a minor role. Apart from that, the deformation of the substrate does not have a positive effect on the reduction of the Li_n/DBBP work function, but the electron transfer from the adsorbed atoms to the matrix (charge redistribution caused by chemical effects) is the inherent reason for the decrease in the Li_n/DBBP work function. This study shows that Li adsorption is a simple and effective method to reduce the work function of DBBP. Due to its metallic character and extremely low work function, Li-adsorbed DBBP nanomaterials can be utilized as cathode materials in electronic devices.

Key words: borophene, work function, adsorption, electronic structure, binding energy

Cite this article

Deng Yingyi, Qian Yinyin, Xie Ying, Zhang Lei, Zheng Bing, Lou Yuanqing, Yu Haitao. Effect of Li Adsorption on Work Function Modulation of Bilayer α-Borophene: A Theoretical Study[J]. Acta Chimica Sinica, 2020, 78(4): 344-354.

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