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Title: Hole traps in sodium silicate: First-principles calculations of the mobility edge

Here, the structure and properties of (Na 2O) 0.30(SiO 2) 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:
 [1] ;  [2] ;  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); North Dakota State Univ., Fargo, ND (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-673719
Journal ID: ISSN 0022-3093; 796387
Grant/Contract Number:
AC52-07NA27344
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
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation (NA-20)
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
OSTI Identifier:
1474393
Alternate Identifier(s):
OSTI ID: 1246432

Adelstein, Nicole, Olson, Christopher S., and Lordi, Vincenzo. Hole traps in sodium silicate: First-principles calculations of the mobility edge. United States: N. p., 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. doi:10.1016/j.jnoncrysol.2015.08.032.
Adelstein, Nicole, Olson, Christopher S., and Lordi, Vincenzo. 2015. "Hole traps in sodium silicate: First-principles calculations of the mobility edge". United States. doi: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 = {2015},
month = {9}
}