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Electronic structure calculations for substitutional copper and monovacancies in silicon

Lookup NU author(s): Professor Patrick Briddon


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Two different computer program packages based on the self-consistent local-spin-density approximation - aimpro and vasp - are employed in this study of substitutional copper CuSi and monovacancies VSi in silicon, including the effects of their charge state. The programs differ in the types of basis sets and pseudopotentials they use, each with their own relative merits, while being similar in overall quality. This approach aims to reduce uncertainty in the results, particularly for small or subtle effects, where the risk is greatest that the conclusions are affected by artifacts specific to a particular implementation. The electronic structures of the two defects are closely related, hence they are expected to behave in a similar manner. For both defects structural distortions resulting in lower point group symmetries than Td (the highest possible) are found. This is in good agreement with the results of previous studies of VSi. Much less is known about symmetry-lowering effects for CuSi; however, the electronic levels of CuSi have been measured accurately, while those for VSi are less accessible. Calculating them is a challenging task for theory. The strategy we adopt, based purely on comparing total energies of supercells in different charge states, with and without model defects, reproduces the three known levels for CuSi reasonably well. Satisfactory results are also obtained for VSi in so far as can be judged for this more complex case. © 2006 The Royal Swedish Academy of Sciences.

Publication metadata

Author(s): Latham CD, Ganchenkova M, Nieminen RM, Nicolaysen S, Alatalo M, Oberg S, Briddon PR

Publication type: Conference Proceedings (inc. Abstract)

Publication status: Published

Conference Name: Physica Scripta T: 21sth Nordic Semiconductor Meeting

Year of Conference: 2006

Pages: 61-64

ISSN: 0281-1847

Publisher: Institute of Physics Publishing Ltd.


DOI: 10.1088/0031-8949/2006/T126/014

Library holdings: Search Newcastle University Library for this item

ISBN: 14024896