skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Impact of point defects on electrochromism in WO3

Abstract

Using hybrid density functional theory, we investigate the influence on electronic structure of common defects and impurities in tungsten oxide (WO3). As an easily reducible perovskite with the A-site atom missing, high concentrations of foreign dopants and oxygen deficiencies are possible. Our calculations show that both oxygen vacancies and alkali dopants are shallow donors, and we explore the physical origins for this behavior. In particular, we examine whether oxygen vacancies can give rise to localized states or small polarons. Our results show that in crystalline material no such charge localization occurs. We discuss how these results impact electrical conductivity and optical properties.

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1544318
Resource Type:
Journal Article
Country of Publication:
United States
Language:
English

Citation Formats

Peelaers, Hartwin, Shen, Jimmy-Xuan, Wang, Wennie, Janotti, Anderson, Van de Walle, Chris G., Teherani, Ferechteh H., Look, David C., and Rogers, David J. Impact of point defects on electrochromism in WO3. United States: N. p., 2018. Web. doi:10.1117/12.2303688.
Peelaers, Hartwin, Shen, Jimmy-Xuan, Wang, Wennie, Janotti, Anderson, Van de Walle, Chris G., Teherani, Ferechteh H., Look, David C., & Rogers, David J. Impact of point defects on electrochromism in WO3. United States. doi:10.1117/12.2303688.
Peelaers, Hartwin, Shen, Jimmy-Xuan, Wang, Wennie, Janotti, Anderson, Van de Walle, Chris G., Teherani, Ferechteh H., Look, David C., and Rogers, David J. Fri . "Impact of point defects on electrochromism in WO3". United States. doi:10.1117/12.2303688.
@article{osti_1544318,
title = {Impact of point defects on electrochromism in WO3},
author = {Peelaers, Hartwin and Shen, Jimmy-Xuan and Wang, Wennie and Janotti, Anderson and Van de Walle, Chris G. and Teherani, Ferechteh H. and Look, David C. and Rogers, David J.},
abstractNote = {Using hybrid density functional theory, we investigate the influence on electronic structure of common defects and impurities in tungsten oxide (WO3). As an easily reducible perovskite with the A-site atom missing, high concentrations of foreign dopants and oxygen deficiencies are possible. Our calculations show that both oxygen vacancies and alkali dopants are shallow donors, and we explore the physical origins for this behavior. In particular, we examine whether oxygen vacancies can give rise to localized states or small polarons. Our results show that in crystalline material no such charge localization occurs. We discuss how these results impact electrical conductivity and optical properties.},
doi = {10.1117/12.2303688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {2}
}

Works referenced in this record:

Electrochromic mechanism in a-WO3−y thin films
journal, January 1999

  • Lee, Se-Hee; Cheong, Hyeonsik M.; Zhang, Ji-Guang
  • Applied Physics Letters, Vol. 74, Issue 2, p. 242-244
  • DOI: 10.1063/1.123268

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Projector augmented-wave method
journal, December 1994


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

The role of transition metal interfaces on the electronic transport in lithium–air batteries
journal, May 2011