arXiv subjects

Liangjing Ge

Publications and source records attributed to Liangjing Ge.

3 recordsLinked to original sources

arXiv2022

Atomic bonding and electrical characteristics of metallic and semi-metallic elements

In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and density functional tight binding approaches to obtain quantitative information about atomic bonding at the atomic scale and to understand the contributions and effects of deformation energy density, energy shifts, and atomic bonding on the Hamiltonian.

cond-mat.mtrl-sci↗

arXiv2021

Atomic bonding and electrical characteristics of two-dimensional graphene/boron nitride van der Waals heterostuctures with manufactured defects via binding energy and bond-charge model

We used the binding energy-bond-charge model to study the atomic bonding and electrical properties of the two-dimensional graphene/BN van der Waals heterostructure. We manipulated its atomic bonding and electrical properties by manufacturing defects. We discovered that this process yielded a band structure with a flat band, i.e., a horizontal band structure without dispersion at the Fermi level. Thus, our research is significant because it is the first report on this flat band of defect graphene/BN van der Waals heterostructures.

cond-mat.mtrl-sci↗

arXiv2021

Atomic bonding and binding energy of two-dimensional Bi/Li(110) heterojunctions via BOLS and BB model

Combining the bond-order-length-strength (BOLS) and bonding and binding energy (BB) models with density functional theory (DFT) calculations, we studied the atomic bonding and 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 zone-selective electron spectroscopy technology. This work provides a theoretical reference for the fine tuning of binding energies and chemical bonding at the interfaces of 2D metallic materials.

cond-mat.mtrl-sci↗