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Native defects and transition metal impurities at interstitial sites in gaas
Author(s) -
Scolfaro Luisa M. R.,
Fazzio A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560360869
Subject(s) - impurity , interstitial defect , chemistry , transition metal , scattering , conduction band , cluster (spacecraft) , electronic structure , electron , atomic physics , condensed matter physics , molecular physics , charge (physics) , metal , chemical physics , materials science , doping , computational chemistry , physics , biochemistry , organic chemistry , quantum mechanics , computer science , optics , programming language , catalysis
We performed self‐consistent multiple‐scattering Xα cluster calculations on the electronic structure of self‐interstitial impurities (Ga and As) and 3 d transition‐metal (TM) atoms at three different interstitial sites in GaAs. Our results show that Ga at interstitial sites induces a t 2 state resonant in the conduction band, occupied by one electron, and it is electrically inactive. Contrarily, As at interstitial sites may introduce three donor levels in the gap. For the TM impurities we also include many‐electron effects. Our results show that the TMs act mostly as donors. We provide important information about stable charge states as a function of chemical potential and the possibility of an enhanced migration barrier via carrier capture.