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

Journal Article · · Journal of Non-Crystalline Solids
 [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)
+ Show Author Affiliations

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.

Research Organization:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation
Grant/Contract Number:
AC52-07NA27344
OSTI ID:
1474393
Alternate ID(s):
OSTI ID: 1246432
Report Number(s):
LLNL-JRNL-673719; 796387
Journal Information:
Journal of Non-Crystalline Solids, Vol. 430, Issue C; ISSN 0022-3093
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 6 works
Citation information provided by
Web of Science

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Cited By (1)

Local structure of network modifier to network former ions in soda-lime alumino-borosilicate glasses journal October 2016

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Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Mobility edge
DFT
Sodium silicate
Non-bridging oxygen