Carbon-/boron-/nitrogen-substituted germaneness

Yu Ming Wang, Jheng Hong Shih, Wei Bang Li, Ming Fa Lin

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

In this chapter, boron-, carbon- and nitrogen-substituted germanene systems exhibit the diverse orbital hybridizations and spin configurations, as thoroughly examined from the first-principles simulations for the highly non-uniform chemical bonds, the atom- & spin-dominated band structures within the specific energy ranges, the spatial charge/spin densities & their variations after the chemical substitutions, and the atom-, orbital- & spin-projected density of states. The featured quasiparticle properties cover the position-dependent chemical bonds under the various substitution cases, the diversified energy spectra & wave functions, the diversified orbital hybridizations, and various van Hove singularities due to different critical points. Through the detailed analyses of all relevant quantities, the specific orbital hybridizations are the dominant π & σ bondings and the minor sp3 ones in a pristine monolayer germanene, the [4s, 4px, 4py,4pz]-[4s, 4px, 4py,4pz] and [4s, 4px, 4py,4pz]-[2s, 2px, 2py,2pz] mixings, respectively, in Ge–Ge, Ge–B/Ge–C/Ge–N and B–B/C–C/N–N bonds of buckled binary compounds, as well as, the almost perpendicular π & σ bondings for non-buckled systems. Also noticed that the hopping integrals and the one-site Coulomb potentials very differ from one another among these complex orbital mixings under the distinct atomic configurations.

Original languageEnglish
Title of host publicationFundamental Physicochemical Properties of Germanene-related Materials
PublisherElsevier
Pages113-172
Number of pages60
ISBN (Electronic)9780443158018
ISBN (Print)9780443158025
DOIs
Publication statusPublished - 2023 Jan 1

All Science Journal Classification (ASJC) codes

  • General Engineering
  • General Materials Science

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