Enhanced optoelectronic functionality of N + H codoped monoclinic WO3: A hybrid functional study

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9 Citations (Scopus)


N + H co-doping in monoclinic WO3 has been systematically investigated using the Heyd-Scuseria-Enrzerhof hybrid functional. Results show that N and H tend to stay nearest to each other to form a N[sbnd]H cluster, inducing a dispersive and occupied intermediate band within the band gap of WO3. The presence of this intermediate band makes the band gap narrowed by 24%, leading to a remarkable redshift of the optical absorption edge. Simultaneously, the high carrier mobility is beneficial for the electron excitation, also contributable to the enhancement in the photoabsorption of WO3. Especially, the N[sbnd]H bond length is very close to that in NH3, suggesting that it is likely to utilize NH3 to dope WO3 for improved optoelectronic performance. The thermodynamic and kinetic stabilities of the N[sbnd]H cluster in WO3 have been addressed in details. This work has implications in optimizing the optoelectronic functionality of WO3-based materials for environmentally friendly applications.

Original languageEnglish
Article number111283
JournalChemical Physics
Publication statusPublished - Sept 1 2021


  • Electronic properties
  • Hybrid functional
  • Monoclinic WO
  • N+H co-doping
  • Optical absorption

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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