Abstract
Work functions of NiPt alloys with different compositions are investigated using first-principles methods based on density-functional theory. Results of our calculations reveal that surface alloy composition has a significant effect on the work function of the NiPt alloy. However, for a given surface composition, the work function is insensitive to the distributions of Ni/Pt atoms in the alloy and it is only slightly affected by alloy disorder. Our work suggests surface atomic modification as a promising way of tuning the work function of alloy metal gate.
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