First-principles study of the work function of nitrogen doped molybdenum (110) surface

被引：11

作者：

Black-Schaffer, Annica M. ^{[1
]}

Cho, Kyeongjae

机构：

[1] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA

[2] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA

来源：

JOURNAL OF APPLIED PHYSICS | 2006年 / 100卷 / 12期

关键词：

TOTAL-ENERGY CALCULATIONS; METALS; IMPACT;

D O I：

10.1063/1.2400506

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The electronic properties of nitrogen doped Mo(110) surfaces were investigated using the first-principles pseudopotential method within the local density approximation in order to determine the effect of doping on the work function. Nitrogen doping was modeled by adsorbing N in both surface and subsurface positions. Surface adsorption of nitrogen was found to increase the work function by as much as 2 eV due to the negative surface dipole induced by the electronegativity of nitrogen. Subsurface doping of nitrogen is energetically similar to surface adsorption, but has a small effect on the work function and only when within the first two to three surface Mo layers. (c) 2006 American Institute of Physics.

引用

页数：4

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