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). Calculated work functions for the (001) surfaces of PtSi, NiGe and PtGe suggest that these metals and their alloys can be used as self-aligned contacts to p-type silicon and germanium. In addition, we also study electronic structure and calculate the Schottky-barrier height at Si(001)/PtSi(001) interface and GaAs(001)/NiPtGe(001) interfaces with different GaAs(001) and NiPtGe (001) terminations. The p-type Schottky barrier height of 0.28 eV at Si/PtSi interface 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. The calculated p-type Schottky barrier heights (SBH) at different GaAs/NiPtGe interfaces vary by as much as 0.18 eV around the average value of 0.5 eV. We further identify and discuss factors responsible for strong Fermi level pinning resulting in small variation in the p-SBH. We also present a theoretical study of magnetic state of [beta]-MaAs and show that it is antiferromagnetic and explain the lack of observed long-range order.
| Identifer | oai:union.ndltd.org:UTEXAS/oai:repositories.lib.utexas.edu:2152/3602 |
| Date | 28 August 2008 |
| Creators | Niranjan, Manish Kumar, 1977- |
| Contributors | Kleinman, Leonard, Demkov, Alexander A. |
| Source Sets | University of Texas |
| Language | English |
| Detected Language | English |
| Type | Thesis |
| Format | electronic |
| Rights | Copyright © is held by the author. Presentation of this material on the Libraries' web site by University Libraries, The University of Texas at Austin was made possible under a limited license grant from the author who has retained all copyrights in the works. |
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