Peer-Reviewed Journal Details
Mandatory Fields
Buckeridge, J,O'Halloran, S,Fahy, S;
Solid State Communications
Vibrational signature of the Si-N defect in Si-doped GaNxAs1-x
Optional Fields
Semiconductors Dilute nitrides Defects Vibrational modes MUTUAL PASSIVATION PSEUDOPOTENTIALS GAASN
Using first principles density functional theory in a supercell approach, we calculate the full spectrum of localized vibration modes associated with the Si-N defect complex in GaAs. Two recently proposed structures are investigated in detail: (a) substitutional Si on a Ga site with substitutional N on an adjacent As site [(Si-Ga-N-As)(q), where q is the charge state of the defect complex], and (b) Si and N atoms forming a split-interstitial defect on an As site [(Si-N)(As)(q)]. All the localized mode frequencies for both defect structures are calculated in the relevant charge states. We have also calculated the formation energy of the (Si-Ga-N-As)(q) defect as a function of Si-N separation, finding that the configuration with the Si on a second-nearest-neighbor Ga site is more favorable in the positive charge state than the configuration with the Si on a nearest-neighbor Ga site to the N atom. (c) 2010 Elsevier Ltd. All rights reserved.
DOI 10.1016/j.ssc.2010.08.030
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