Hydrogen in anion vacancies of semiconductors

Du, Mao-Hua; Singh, David J

doi:10.1103/PhysRevB.79.205201

Title: Hydrogen in anion vacancies of semiconductors

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Abstract

Density functional calculations show that, depending on the anion size, hydrogen in anion vacancies of various II-VI semiconductors can be either two-fold or four-fold coordinated, and has either amphoteric or shallow donor character. In general, the multi-coordination of hydrogen in an anion vacancy is the indication of an anionic H, H { ion, in the relatively ionic environment. In more covalent semiconductors, H would form a single cation-H bond in the anion vacancy.

Authors:

Du, Mao-Hua ^[1]; Singh, David J ^[1]

ORNL

Publication Date:: Thu Jan 01 00:00:00 EST 2009

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 969318

DOE Contract Number:: DE-AC05-00OR22725

Resource Type:: Journal Article

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 79; Journal Issue: 20; Journal ID: ISSN 1098-0121

Country of Publication:: United States

Language:: English

Subject:: 08 HYDROGEN; ANIONS; FUNCTIONALS; HYDROGEN; VACANCIES

Citation Formats


                    Du, Mao-Hua, and Singh, David J. Hydrogen in anion vacancies of semiconductors.  United States: N. p., 2009. 
        Web.  doi:10.1103/PhysRevB.79.205201.

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                    Du, Mao-Hua, & Singh, David J. Hydrogen in anion vacancies of semiconductors.  United States.  https://doi.org/10.1103/PhysRevB.79.205201

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                    Du, Mao-Hua, and Singh, David J. 2009.  
        "Hydrogen in anion vacancies of semiconductors".  United States.  https://doi.org/10.1103/PhysRevB.79.205201.

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@article{osti_969318,

  title        = {Hydrogen in anion vacancies of semiconductors},

  author       = {Du, Mao-Hua and Singh, David J},

  abstractNote = {Density functional calculations show that, depending on the anion size, hydrogen in anion vacancies of various II-VI semiconductors can be either two-fold or four-fold coordinated, and has either amphoteric or shallow donor character. In general, the multi-coordination of hydrogen in an anion vacancy is the indication of an anionic H, H { ion, in the relatively ionic environment. In more covalent semiconductors, H would form a single cation-H bond in the anion vacancy.},

  doi          = {10.1103/PhysRevB.79.205201},

  url          = {https://www.osti.gov/biblio/969318},
  journal      = {Physical Review B},

  issn         = {1098-0121},

  number       = 20,

  volume       = 79,

  place        = {United States},

  year         = {Thu Jan 01 00:00:00 EST 2009},

  month        = {Thu Jan 01 00:00:00 EST 2009}

}

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https://doi.org/10.1103/PhysRevB.79.205201

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