Rich essential properties of boron, carbon, and nitrogen substituted germanenes. (8th July 2020)

• Record Type: Journal Article
• Authors: Pham, Hai Duong; Nguyen, Thi Dieu Hien; Dien Vo, Khuong; Huynh, Thi My Duyen; Lin, Ming-Fa
• Is Part Of: Applied physics express. Volume 13:Number 8(2020)
• Publication Date: 2020-07-08
• Subjects: first-principle -- geometric structure -- substitution -- electronic properties -- germanene; Physics -- Periodicals; Technology -- Periodicals; 621.05
• DOI: 10.35848/1882-0786/aba0de
• Languages: English
• ISSNs: 1882-0778

Abstract

Abstract: Binary compounds, fully B-/C-/N-substituted germanenes, exhibit the diversified phenomena through the different chemical bondings. The delicate first-principles calculations can present the buckling/planar honeycomb lattices, the atom-dominated band structures, the spatial charge densities, the spin density distributions, and the atom-, orbital- and spin-decomposed density of states, being very useful in determining the critical orbital hybridizations and magnetic configurations. The concise pictures, the strong competition between sp 2 and sp 3 bondings and the guest-dependent spin states, are responsible for the geometric symmetries, the metallic/wide-/narrow-gap behaviors, the modification/destruction of Dirac-cone structures, the non- or ferromagnetic properties; the crossings/anti-crossings of π and σ bands or the pure sp 3 energy bands.