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Dopant-dopant interactions in beryllium doped indium gallium arsenide: An ab initio study

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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 could 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 substitutionals. 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 0 K).

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ACKNOWLEDGMENTS

This work was supported by the Ministry of Education of Singapore. S.A.C. and W.L. acknowledge industry financial support provided by GlobalFoundries and a research scholarship provided by the Energy Research Institute at Nanyang Technological University (ERIAN). We thank Prof. Siew Ann Cheong, Dr. Mahasin Alam Sk for discussions. We thank Dr. Ignacio Martin-Bragado for discussions, specifically for alerting us to the necessity to more explicitly introduce out approach to defect formation energies and charges considering the existence of abundant literature using chemical potentials and charged simulation cells.

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Authors and Affiliations

  1. Department of Mechanical Engineering, National University of Singapore, Singapore, 117576, Singapore

    Vadym Kulish & Sergei Manzhos

  2. Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore, 637371, Singapore

    Wenyuan Liu

  3. GLOBALFOUNDRIES Singapore Pte Ltd., Singapore, 738406, Singapore

    Francis Benistant

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  1. Vadym Kulish
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  4. Sergei Manzhos
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Correspondence to Sergei Manzhos.

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Kulish, V., Liu, W., Benistant, F. et al. Dopant-dopant interactions in beryllium doped indium gallium arsenide: An ab initio study. Journal of Materials Research 33, 401–413 (2018). https://doi.org/10.1557/jmr.2017.474

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