Hole traps in sodium silicate: First-principles calculations of the mobility edge
Abstract
Here, the structure and properties of (Na2O)0.30(SiO2)0.70 sodium silicate glass are studied by combined ab-initio and classical molecular dynamics simulations to identify the sources of electronic traps in the band gap. Structures from classical molecular dynamics melt-quench simulations are taken as initial configurations for first-principles density functional theory structural relaxation, from which electronic properties are determined. An ensemble of thirty glass structures, each containing 660 atoms, is prepared in order to perform statistical analyses. The inverse participation ratio is used as a metric to characterize localized states in the band gap and determine the mobility edge. Structures with varying amounts of local disorder (traps) are compared. The most localized and highest energy trap states are due to Si atoms with 2–3 non-bridging oxygen atoms. Control of the electronic properties of amorphous insulators and semiconductors is essential for the advancement of many technologies, such as photovoltaics and scintillators, for which the present analysis is indispensable.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); North Dakota State Univ., Fargo, ND (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation
- OSTI Identifier:
- 1474393
- Alternate Identifier(s):
- OSTI ID: 1246432
- Report Number(s):
- LLNL-JRNL-673719
Journal ID: ISSN 0022-3093; 796387
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Non-Crystalline Solids
- Additional Journal Information:
- Journal Volume: 430; Journal Issue: C; Journal ID: ISSN 0022-3093
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Mobility edge; DFT; Sodium silicate; Non-bridging oxygen
Citation Formats
Adelstein, Nicole, Olson, Christopher S., and Lordi, Vincenzo. Hole traps in sodium silicate: First-principles calculations of the mobility edge. United States: N. p., 2015.
Web. doi:10.1016/j.jnoncrysol.2015.08.032.
Adelstein, Nicole, Olson, Christopher S., & Lordi, Vincenzo. Hole traps in sodium silicate: First-principles calculations of the mobility edge. United States. https://doi.org/10.1016/j.jnoncrysol.2015.08.032
Adelstein, Nicole, Olson, Christopher S., and Lordi, Vincenzo. Sat .
"Hole traps in sodium silicate: First-principles calculations of the mobility edge". United States. https://doi.org/10.1016/j.jnoncrysol.2015.08.032. https://www.osti.gov/servlets/purl/1474393.
@article{osti_1474393,
title = {Hole traps in sodium silicate: First-principles calculations of the mobility edge},
author = {Adelstein, Nicole and Olson, Christopher S. and Lordi, Vincenzo},
abstractNote = {Here, the structure and properties of (Na2O)0.30(SiO2)0.70 sodium silicate glass are studied by combined ab-initio and classical molecular dynamics simulations to identify the sources of electronic traps in the band gap. Structures from classical molecular dynamics melt-quench simulations are taken as initial configurations for first-principles density functional theory structural relaxation, from which electronic properties are determined. An ensemble of thirty glass structures, each containing 660 atoms, is prepared in order to perform statistical analyses. The inverse participation ratio is used as a metric to characterize localized states in the band gap and determine the mobility edge. Structures with varying amounts of local disorder (traps) are compared. The most localized and highest energy trap states are due to Si atoms with 2–3 non-bridging oxygen atoms. Control of the electronic properties of amorphous insulators and semiconductors is essential for the advancement of many technologies, such as photovoltaics and scintillators, for which the present analysis is indispensable.},
doi = {10.1016/j.jnoncrysol.2015.08.032},
journal = {Journal of Non-Crystalline Solids},
number = C,
volume = 430,
place = {United States},
year = {Sat Sep 26 00:00:00 EDT 2015},
month = {Sat Sep 26 00:00:00 EDT 2015}
}
Web of Science
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Works referencing / citing this record:
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