Molecular-dynamics approach to lattice-relaxation effects on deep levels in semiconductors

Wei Gang Li, Charles W. Myles

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

A tight-binding formalism for calculating the effects of lattice relaxation on deep levels due to substitutional impurities in semiconductors is presented. Molecular dynamics is used to calculate the lattice relaxation around an impurity, and its effects on the associated deep levels are computed using a Green s-function method. The results of applying this scheme to several impurities in GaP and Si are presented and compared with experiment.

Original languageEnglish
Pages (from-to)9947-9950
Number of pages4
JournalPhysical Review B
Volume43
Issue number12
DOIs
StatePublished - 1991

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