论文标题
工作功能的普遍描述
A Universal Description of Workfunction
论文作者
论文摘要
在材料的表面上，电荷密度的大体对称性被损坏，电子溢出到真空区域会产生表面偶极子。这种溢出一直是Lang and Kohn [Phys。 B \ textbf {3}，1215（1971）]使用平均电子密度可以成功解释金属中的工作功能。但是，尽管它最初取得了成功，但自从没有超出简单金属之外的五十年之内。在这里，我们表明，充电程度溢出程度在很大程度上由先天的散装工作函数$ ϕ_i $控制，这是相对于理想真空吸尘器的$ \ it bumb $的费米级位置。通过将$ ϕ_i $的贡献纳入表面偶极子，我们表明，Lang-Kohn的$ \ IT基于jellium $的方法可以广泛扩展，以了解对各种金属，半导体和绝缘体的工作功能。
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 $ϕ_I$, which is the Fermi level position of $\it bulk$ relative to the ideal vacuum. By incorporating the contribution of $ϕ_I$ to the surface dipole we show that Lang-Kohn's $\it jellium$ based approach can be broadly expanded to understand the workfunction over a wide range of metals, semiconductors, and insulators.
