Structure of the [ZnIn-VP] defect complex in Zn-doped InP

Castleton, C.W.M. ORCID: 0000-0001-6790-6569 and Mirbt, S., 2002. Structure of the [ZnIn-VP] defect complex in Zn-doped InP. In: 26th International Conference on the Physics of Semiconductors, Edinburgh, 29 July - 2 August 2002.

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Abstract

We study the structure of the ZnIn-VP defect complex in Zn doped InP as a function of the charge Q on the complex, using plane wave ab initio DFT-LDA calculations. We find that for all charge states from at least +2 to -3 the Zn is in a DX like position, sp2 bonded to three P atoms, with an empty pz orbital directed across the vacancy towards the triangle of In atoms. Electrons added/removed go to/from localised orbitals centred upon the In triangle, which shortens the In-In distances as (bonding) electrons are added. The Zn-In distances also shorten for electrostatic reasons, so that the vacancy volume is reduced by adding electrons to the complex, as seen in recent experiments.

Item Type: Conference contribution
Description: Proceedings of the 26th International Conference on the Physics of Semiconductors
Creators: Castleton, C.W.M. and Mirbt, S.
Date: 2002
Divisions: Schools > School of Science and Technology
Depositing User: EPrints Services
Date Added: 09 Oct 2015 10:41
Last Modified: 09 Jun 2017 13:36
URI: http://irep.ntu.ac.uk/id/eprint/16687

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