First principles study of the structural, electronic, and optical properties of Sn2+-doped ZnO–P2O5 glasses [First principles study of the structural, electronic and optical properties of Sn-doped ZnO-P2O5 glasses]

Kweon, Kyoung E.; Lordi, Vincenzo

doi:10.1016/j.jnoncrysol.2018.04.016

Title: First principles study of the structural, electronic, and optical properties of Sn²⁺-doped ZnO–P₂O₅ glasses [First principles study of the structural, electronic and optical properties of Sn-doped ZnO-P2O5 glasses]

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Abstract

The atomic-structural, electronic, and optical properties of Sn-doped ZnO–P₂O₅ glasses are examined using combined semi-empirical and density functional theory calculations. From model structures for two different ZnO–P₂O₅ glass compositions, it is found that these glasses consist of nearly ideal tetrahedral PO₄ unit and largely distorted ZnO₄ and ZnO₅ units. The concentration of ZnO₅ units is calculated to increase and exceed that of ZnO₄ as the amount of ZnO in the glass is increased. Also, the concentration of terminal oxygen atoms shared by two Zn neighbors is largely increased for 70ZnO:30P₂O₅ (70:30) glass compared to 60:40 glass, which can be rationalized by electrostatic bond strength calculations. Regarding medium-range order, calculations show that Q₁ and Q₂ structures (where Q_n refers to structures containing n bridging oxygen atoms on PO₄ tetrahedra) are dominant for the 60:40 glass, while Q₀ and Q₁ prevail for the 70:30 glass, in good agreement with experimental observations. For the Sn-doped ZnO–P₂O₅ glass, various Sn coordination geometries are found, with trigonal pyramidal SnO₃ and largely distorted pyramidal SnO₄ configurations being dominant and a small fraction of two-fold and five-fold coordinated Sn configurations also present. From combined cluster and glass model calculations, two-fold coordinated Sn are found to exhibit slightlymore »« less

Authors:

Kweon, Kyoung E. ^[1]; Lordi, Vincenzo ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Publication Date:: Sun Jul 01 00:00:00 EDT 2018

Research Org.:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation

OSTI Identifier:: 1466955

Alternate Identifier(s):: OSTI ID: 1576634

Report Number(s):: LLNL-JRNL-711877
Journal ID: ISSN 0022-3093; 849404

Grant/Contract Number:: AC52-07NA27344; LL13-MatModelRadDetect-PD3YJ

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Non-Crystalline Solids

Additional Journal Information:: Journal Volume: 492; Journal Issue: C; Journal ID: ISSN 0022-3093

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Glasses; Coordination environment

Citation Formats


                    Kweon, Kyoung E., and Lordi, Vincenzo. First principles study of the structural, electronic, and optical properties of Sn2+-doped ZnO–P2O5 glasses [First principles study of the structural, electronic and optical properties of Sn-doped ZnO-P2O5 glasses].  United States: N. p., 2018. 
Web.  doi:10.1016/j.jnoncrysol.2018.04.016.

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                    Kweon, Kyoung E., & Lordi, Vincenzo. First principles study of the structural, electronic, and optical properties of Sn2+-doped ZnO–P2O5 glasses [First principles study of the structural, electronic and optical properties of Sn-doped ZnO-P2O5 glasses].  United States.  https://doi.org/10.1016/j.jnoncrysol.2018.04.016

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                    Kweon, Kyoung E., and Lordi, Vincenzo. Sun .  
"First principles study of the structural, electronic, and optical properties of Sn2+-doped ZnO–P2O5 glasses [First principles study of the structural, electronic and optical properties of Sn-doped ZnO-P2O5 glasses]".  United States.  https://doi.org/10.1016/j.jnoncrysol.2018.04.016.  https://www.osti.gov/servlets/purl/1466955.

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@article{osti_1466955,

  title        = {First principles study of the structural, electronic, and optical properties of Sn2+-doped ZnO–P2O5 glasses [First principles study of the structural, electronic and optical properties of Sn-doped ZnO-P2O5 glasses]},

  author       = {Kweon, Kyoung E. and Lordi, Vincenzo},

  abstractNote = {The atomic-structural, electronic, and optical properties of Sn-doped ZnO–P2O5 glasses are examined using combined semi-empirical and density functional theory calculations. From model structures for two different ZnO–P2O5 glass compositions, it is found that these glasses consist of nearly ideal tetrahedral PO4 unit and largely distorted ZnO4 and ZnO5 units. The concentration of ZnO5 units is calculated to increase and exceed that of ZnO4 as the amount of ZnO in the glass is increased. Also, the concentration of terminal oxygen atoms shared by two Zn neighbors is largely increased for 70ZnO:30P2O5 (70:30) glass compared to 60:40 glass, which can be rationalized by electrostatic bond strength calculations. Regarding medium-range order, calculations show that Q1 and Q2 structures (where Qn refers to structures containing n bridging oxygen atoms on PO4 tetrahedra) are dominant for the 60:40 glass, while Q0 and Q1 prevail for the 70:30 glass, in good agreement with experimental observations. For the Sn-doped ZnO–P2O5 glass, various Sn coordination geometries are found, with trigonal pyramidal SnO3 and largely distorted pyramidal SnO4 configurations being dominant and a small fraction of two-fold and five-fold coordinated Sn configurations also present. From combined cluster and glass model calculations, two-fold coordinated Sn are found to exhibit slightly smaller optical transition energy than three-fold and four-fold coordinated Sn. However, local variations in coordination structures throughout the glass likely result in a broad singlet transition (S0→S1) around 5.4 eV for all the different Sn configurations. Finally, a triplet transition (S0→T1) driven by spin-orbit coupling can occur around 4.5 – 4.8 eV, but the magnitude of this transition is predicted to be much smaller than the spin-allowed singlet transition.},

  doi          = {10.1016/j.jnoncrysol.2018.04.016},

  journal      = {Journal of Non-Crystalline Solids},

  number       = C,

  volume       = 492,

  place        = {United States},

  year         = {Sun Jul 01 00:00:00 EDT 2018},

  month        = {Sun Jul 01 00:00:00 EDT 2018}

}

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Title: First principles study of the structural, electronic, and optical properties of Sn2+-doped ZnO–P2O5 glasses [First principles study of the structural, electronic and optical properties of Sn-doped ZnO-P2O5 glasses]

Abstract

Citation Formats

Title: First principles study of the structural, electronic, and optical properties of Sn²⁺-doped ZnO–P₂O₅ glasses [First principles study of the structural, electronic and optical properties of Sn-doped ZnO-P2O5 glasses]