First-principles structure determination of interface materials: The NixInAs nickelides

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First-principles structure determination of interface materials: The NixInAs nickelides

Schusteritsch, G; Hepplestone, SP; Pickard, CJ; (2015) First-principles structure determination of interface materials: The NixInAs nickelides. Physical Review B , 92 (5) , Article 054105. 10.1103/PhysRevB.92.054105. Green open access

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Abstract

We present here a first-principles study of the ternary compounds formed by Ni, In, and As, a material of great importance for self-aligned metallic contacts in next-generation InAs-based MOS transistors. The approach we outline is general and can be applied to study the crystal structure and properties of a host of other new interface compounds. Using the ab initio random structure searching approach we find the previously unknown low-energy structures of NixInAs and assess their stability with respect to the known binary compounds of Ni, In, and As. Guided by experiments, we focus on Ni3InAs and find a rich energy landscape for this stoichiometry. We consider the five lowest-energy structures, with space groups Pmmn, Pbcm, P21/m, Cmcm, and R3. The five low-energy structures for Ni3InAs are all found to be metallic and nonmagnetic. By comparison to previously published TEM results we identify the crystal structure observed in experiments to be Cmcm Ni3InAs. We calculate the work function for Cmcm Ni3InAs and, according to the Schottky-Mott model, expect the material to form an Ohmic contact with InAs. We further explicitly consider the interface between Cmcm Ni3InAs and InAs and find it to be Ohmic with an n-type Schottky barrier height of −0.55eV.

Type:	Article
Title:	First-principles structure determination of interface materials: The NixInAs nickelides
Open access status:	An open access version is available from UCL Discovery
DOI:	10.1103/PhysRevB.92.054105
Publisher version:	http://dx.doi.org/10.1103/PhysRevB.92.054105
Language:	English
Additional information:	Published by the American Physical Society under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI
UCL classification:	UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
URI:	https://discovery.ucl.ac.uk/id/eprint/1472258