Composition and crystallography dependence of the work function: Experiment and calculations of Pt-Al alloys

TY - JOUR

T1 - Composition and crystallography dependence of the work function

T2 - Experiment and calculations of Pt-Al alloys

AU - Kornblum, Lior

AU - Shekhter, Pini

AU - Slovatizky, Yair

AU - Amouyal, Yaron

AU - Eizenberg, Moshe

PY - 2012/9/5

Y1 - 2012/9/5

N2 - The work function (WF) of several phases of Pt-Al alloys is investigated. A first-principles study is performed to determine the dependence of the vacuum WF (VWF) on the phase, crystallographic orientation, and atomic termination. In parallel, the effective WF (EWF) of these alloys is experimentally measured using metal-oxide semiconductor devices. A detailed microstructural characterization based on x-ray diffraction and transmission electron microscopy allows the comparison between experiment and calculations. It is found that despite the formation of a complex microstructure, the calculated VWF values are in good agreement with the experimental EWF values. The possible VWF range for each phase has a relatively small (∼0.5 eV) span for different orientations and atomic terminations, and it is found that Pt atoms in the terminating plane are more dominant than Al atoms. The results demonstrate that first-principles calculations of the WF of alloys can be used to successfully predict the experimental WF and that knowledge of the microstructure is important for the accuracy of these calculations.

AB - The work function (WF) of several phases of Pt-Al alloys is investigated. A first-principles study is performed to determine the dependence of the vacuum WF (VWF) on the phase, crystallographic orientation, and atomic termination. In parallel, the effective WF (EWF) of these alloys is experimentally measured using metal-oxide semiconductor devices. A detailed microstructural characterization based on x-ray diffraction and transmission electron microscopy allows the comparison between experiment and calculations. It is found that despite the formation of a complex microstructure, the calculated VWF values are in good agreement with the experimental EWF values. The possible VWF range for each phase has a relatively small (∼0.5 eV) span for different orientations and atomic terminations, and it is found that Pt atoms in the terminating plane are more dominant than Al atoms. The results demonstrate that first-principles calculations of the WF of alloys can be used to successfully predict the experimental WF and that knowledge of the microstructure is important for the accuracy of these calculations.

UR - http://www.scopus.com/inward/record.url?scp=84866368473&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.86.125305

DO - 10.1103/PhysRevB.86.125305

M3 - 文章

AN - SCOPUS:84866368473

SN - 1098-0121

VL - 86

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

IS - 12

M1 - 125305

ER -