Atomic Bonding and Electronic Binding Energy of Two-Dimensional Bi/Li(110) Heterojunctions via BOLS-BB Model

Maolin Bo; Liangjing Ge; Jibiao Li; Lei Li; Chuang Yao; Zhongkai Huang

doi:10.1021/acsomega.0c05712

Atomic Bonding and Electronic Binding Energy of Two-Dimensional Bi/Li(110) Heterojunctions via BOLS-BB Model

ACS Omega. 2021 Jan 20;6(4):3252-3258. doi: 10.1021/acsomega.0c05712. eCollection 2021 Feb 2.

Authors

Maolin Bo¹, Liangjing Ge¹, Jibiao Li¹, Lei Li¹, Chuang Yao¹, Zhongkai Huang¹

Affiliation

¹ Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology (EBEAM) Chongqing, School of Materials Science and Engineering, Yangtze Normal University, Chongqing 408100, China.

Abstract

Combining the bond-order-length-strength (BOLS) and atomic bonding and electronic model (BB model) with density functional theory (DFT) calculations, we studied the atomic bonding and electronic binding energy behavior of Bi atoms adsorbed on the Li(110) surface. We found that the Bi atoms adsorbed on the Li(110) surface form two-dimensional (2D) geometric structures, including letter-, hexagon-, galaxy-, crown-, field-, and cobweb-shaped structures. Thus, we obtained the following quantitative information: (i) the field-shaped structure can be considered the bulk structure; (ii) the field-shaped structure of Bi atom formation has a 5d energy level of 22.727 eV, and in the letter shape structure, this energy is shifted to values greater than 0.342 eV; and (iii) the Bi/Li(110) heterojunction transfers charge from the inner Li atomic layer to the outermost Bi atomic layer. In addition, we analyzed the bonding and electronic dynamics involved in the formation of the Bi/Li(110) heterojunctions using residual density of states. This work provides a theoretical reference for the fine tuning of binding energies and chemical bonding at the interfaces of 2D metallic materials.