English

A Universal Description of Workfunction

Materials Science 2022-09-20 v1 Mesoscale and Nanoscale Physics

Abstract

At the surfaces of materials, the bulk symmetry of the charge density is broken and electron spill-out into the vacuum region creates a surface dipole. Such spill-out has been historically calculated by Lang and Kohn [Phys. Rev. B \textbf{3}, 1215 (1971)] using average electron density to sucessfully explain the workfunction in metals. However, despite its initial success, in the fifty years since it has not been extended beyond simple metals. Here we show that the degree of charge spill-out is largely controlled by the innate bulk workfunction ϕI\phi_I, which is the Fermi level position of bulk\it bulk relative to the ideal vacuum. By incorporating the contribution of ϕI\phi_I to the surface dipole we show that Lang-Kohn's jellium\it jellium based approach can be broadly expanded to understand the workfunction over a wide range of metals, semiconductors, and insulators.

Keywords

Cite

@article{arxiv.2209.08692,
  title  = {A Universal Description of Workfunction},
  author = {Zeyu Jiang and Damien West and Shengbai Zhang},
  journal= {arXiv preprint arXiv:2209.08692},
  year   = {2022}
}

Comments

5 pages, 4 figures

R2 v1 2026-06-28T01:33:08.414Z