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A Model for Estimating Chemical Potentials in Ternary Semiconductor Compounds: the Case of InGaAs

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Abstract

In ab initio modeling of doped semiconductors, estimation of defect formation energies involving substitutional sites of ternary compounds is ambiguous due to an approximate treatment of chemical potential of the substituted atoms. We propose a model of assigning fractions of the formation energy to individual atoms of a ternary semiconductor and test it on InGaAs. The accuracy of this approximation is on the order of 0.1 eV/atom and is expected to be sufficient for many practical purposes.

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Authors and Affiliations

  1. Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore, 117576, Singapore

    Vadym Kulish & Sergei Manzhos

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

    Wenyan Liu

Authors
  1. Vadym Kulish
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  2. Wenyan Liu
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  3. Sergei Manzhos
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Correspondence to Sergei Manzhos.

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Kulish, V., Liu, W. & Manzhos, S. A Model for Estimating Chemical Potentials in Ternary Semiconductor Compounds: the Case of InGaAs. MRS Advances 2, 2909–2914 (2017). https://doi.org/10.1557/adv.2017.356

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  • DOI: https://doi.org/10.1557/adv.2017.356

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