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Crystals 2019, 9(1), 48; https://doi.org/10.3390/cryst9010048

First-Principles Assessment of the Structure and Stability of 15 Intrinsic Point Defects in Zinc-Blende Indium Arsenide

1
Nuclear Engineering and Radiological Sciences, University of Michigan, Ann Arbor, MI 48109, USA
2
Space Vehicles Directorate, Air Force Research Laboratory, Kirtland AFB, Albuquerque, NM 87117, USA
3
Materials and Manufacturing Directorate, Air Force Research Laboratory, Wright Patterson AFB, OH 45433, USA
*
Authors to whom correspondence should be addressed.
Received: 4 December 2018 / Revised: 14 January 2019 / Accepted: 15 January 2019 / Published: 17 January 2019
(This article belongs to the Special Issue First-Principles Prediction of Structures and Properties in Crystals)
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Abstract

Point defects are inevitable, at least due to thermodynamics, and essential for engineering semiconductors. Herein, we investigate the formation and electronic structures of fifteen different kinds of intrinsic point defects of zinc blende indium arsenide (zb-InAs ) using first-principles calculations. For As-rich environment, substitutional point defects are the primary intrinsic point defects in zb-InAs until the n-type doping region with Fermi level above 0.32 eV is reached, where the dominant intrinsic point defects are changed to In vacancies. For In-rich environment, In tetrahedral interstitial has the lowest formation energy till n-type doped region with Fermi level 0.24 eV where substitutional point defects In A s take over. The dumbbell interstitials prefer < 110 > configurations. For tetrahedral interstitials, In atoms prefer 4-As tetrahedral site for both As-rich and In-rich environments until the Fermi level goes above 0.26 eV in n-type doped region, where In atoms acquire the same formation energy at both tetrahedral sites and the same charge state. This implies a fast diffusion along the t T t path among the tetrahedral sites for In atoms. The In vacancies V I n decrease quickly and monotonically with increasing Fermi level and has a q = 3 e charge state at the same time. The most popular vacancy-type defect is V I n in an As-rich environment, but switches to V A s in an In-rich environment at light p-doped region when Fermi level below 0.2 eV. This study sheds light on the relative stabilities of these intrinsic point defects, their concentrations and possible diffusions, which is expected useful in defect-engineering zb-InAs based semiconductors, as well as the material design for radiation-tolerant electronics. View Full-Text
Keywords: point defects; formation energy; indium arsenide; first-principles; charged defects point defects; formation energy; indium arsenide; first-principles; charged defects
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Peng, Q.; Chen, N.; Huang, D.; Heller, E.R.; Cardimona, D.A.; Gao, F. First-Principles Assessment of the Structure and Stability of 15 Intrinsic Point Defects in Zinc-Blende Indium Arsenide. Crystals 2019, 9, 48.

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