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arXiv · 1709.03240

Dopant-Dopant Interactions in Beryllium doped Indium Gallium Arsenide: an Ab Initio Study

Vadym Kulish·Wenyuan Liu·Francis Benistant·Sergei Manzhos
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Abstract

We present an ab initio study of dopant-dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and their combinations. We find that all substitutional-substitutional interactions can be neglected. On the other hand, interactions involving an interstitial defect are significant. Specially, interstitial Be is stabilized by about 0.9/1.0 eV in the presence of one/two BeGa substitutionals. Ga interstitial is also substantially stabilized by Be interstitials. Two Be interstitials can form a metastable Be-Be-Ga complex with a dissociation energy of 0.26 eV/Be. Therefore, interstitial defects and defect-defect interactions should be considered in accurate models of Be doped InGaAs. We suggest that In and Ga should be treated as separate atoms and not lumped into a single effective group III element, as has been done before. We identified dopant-centred states which indicate the presence of other charge states at finite temperatures, specifically, the presence of Beint+1 (as opposed to Beint+2 at 0K).

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Vadym Kulish, Wenyuan Liu, Francis Benistant, Sergei Manzhos. 2017-09-11. Dopant-Dopant Interactions in Beryllium doped Indium Gallium Arsenide: an Ab Initio Study. https://doi.org/10.1557/jmr.2017.474

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