Complex centers of hydrogen in tin dioxide

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• 作者：P. D. Borges ; L. Scolfaro ; L. V. C. Assali
• 关键词：Ab initio calculation ; Hydrogen impurity ; Tin dioxide
• 刊名：Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
• 出版年：2015
• 出版时间：November 2015
• 年：2015
• 卷：134
• 期：11
• 全文大小：1,214 KB
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• 作者单位：P. D. Borges (1)
  L. Scolfaro (2)
  L. V. C. Assali (3)
  
  1. Instituto de Ciências Exatas e Tecnologia, Universidade Federal de Vi?osa, Rio Paranaíba, MG, CEP 38810-000, Brazil
  2. Department of Physics, Texas State University, San Marcos, TX, 78666, USA
  3. Instituto de Física, Universidade de S?o Paulo, CP 66318, S?o Paulo, SP, CEP 05315-970, Brazil
  
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Theoretical and Computational Chemistry
  Inorganic Chemistry
  Organic Chemistry
  Physical Chemistry
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：1432-2234

文摘

Tin dioxide is a wide band-gap semiconductor and is part of a class of promising transparent conducting oxides. It shows n-type conductivity, even when not intentionally doped, and is usually attributed to intrinsic defects. Theoretically, the unintentional doping with hydrogen, either at interstitials or at O sites, has been proposed to provide the shallow donors for the n-type conductivity of SnO₂. Since H is an electrically active impurity present in many growth environments, a deeper theoretical understanding of the hydrogen and H-related complexes in SnO₂ is highly welcome. We present here the results of ab initio studies, based on self-consistent electronic structure calculations, based on Perdew, Burke and Ernzerhof plus the on-site Coulomb correction and Heyd–Scuseria–Ernzerhof hybrid functional approaches, for several H-related defect centers in SnO₂. Isolated substitutional (H_O) and interstitial (H_i) impurities, as well as some complexes related to them, like 2H, H_O–H V_Sn–H, V_Sn-H, V_O–H₂, V_O-H and Sn_i–H, have been analyzed from structural and electronic properties, formation energy and vibrational frequencies. A comparison of our calculated vibrational frequencies with recent infrared measurements (IR) allowed us to ascribe the observed IR peaks to the H-related centers. This, added to the low formation energy of the V_O–H₂ center, and nudged-elastic band method-based calculations, is a strong indication for this center to be the source of hidden hydrogen in SnO₂. Keywords Ab initio calculation Hydrogen impurity Tin dioxide