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Theoretical investigation of Pt monosilicide and several germanides: electronic structure, surface energetics, and work functions

Published online by Cambridge University Press:  26 February 2011

Manish K. Niranjan ,
Leonard Kleinman  and
Alexander A. Demkov
Manish K. Niranjan
Affiliation:
[email protected] University of TexasAustinTX 78712United States
Leonard Kleinman
Affiliation:
[email protected], The University of Texas, Austin, TX, 78712, United States
Alexander A. Demkov
Affiliation:
[email protected], The University of Texas, Austin, TX, 78712, United States
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Abstract

We present a theoretical study of the electronic structure, surface energies and work functions of orthorhombic Pt monosilicide and germanides of Pt, Ni, Y and Hf within the framework of density functional theory (DFT). Our calculated bulk structures are within 1-2% of reported experimental values. Calculated work functsions for the (001) surfaces of PtSi, NiGe and PtGe are 5.12, 4.57 and 4.83 eV, respectively, suggesting that these metals and their alloys can be used as self-aligned contacts to p-type silicon and germanium. Work functions for Y and Hf germanides range from 2.4 to 4.3 eV making them a possible n-type contact material. In addition, we also report an ab-initio calculation of the Schottky-barrier height at the Si(001)/PtSi(001) interface. The p-type Schottky barrier height of 0.28 eV is found in good agreement with predictions of a simple metal induced gap states (MIGS) theory and available experiment. This low barrier suggests PtSi as a low contact resistance junction metal for silicon CMOS technology. We identify the growth conditions necessary to stabilize this orientation.

Keywords

Gealloyelectronic structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 980: Symposium II – Advanced Intermetallic-Based Alloys , 2006 , 0980-II05-43
Copyright
Copyright © Materials Research Society 2007

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References

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