DFT and experimental interpretations of silicon-based room-temperature NO2 sensors improving humidity independence

Fang Yu Chiang, Po Hsuan Hsiao, Tsung Yen Wu, Vo Khuong Dien, Ming Fa Lin, Chia Yun Chen

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

Insights toward detecting hazardous NO2 gas at room temperature with nearly humidity-independent sensing characteristics has been promisingly envisioned yet rare reports have been addressed. Here, the spatial configurations for favorable NO2 adsorption on the incorporated WOx/Si structures were studied using density functional theory (DFT) calculations. Results reveal that the more negative adsorption energy encountered for NO2 adsorption exists in exposed Si surfaces, which further show the largest magnitude of charge transfer (0.16 e), compared with WOx surfaces (0.08 e), and WOx/Si interfaces (0.02 e) evidenced from Bader charge analysis. To experimentally remedy the correlated sensing performances, incorporations of either dense or distributed WOx nanoparticles on aligned Si nanowires featuring z-scheme band structure were synthesized, where the coupled heterostructures with distributed WOx features display the environmentally stable gas-sensing characteristics by featuring trivial degradation of sensing response of 8.4% under high humidity of 83% compared with average response within humidity range of 24.5–55.2%, and such detection robustness is much superior than other oxide-based NO2-gas sensors in the literature. Examinations of band structures clarify that the rule of Si in such promising NO2 sensors behaves as a bridge that efficiently rectifies the hole flows for synergistically improving room-temperature detection.

Original languageEnglish
Article number133996
JournalSensors and Actuators B: Chemical
Volume390
DOIs
Publication statusPublished - 2023 Sept 1

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Instrumentation
  • Condensed Matter Physics
  • Surfaces, Coatings and Films
  • Metals and Alloys
  • Electrical and Electronic Engineering
  • Materials Chemistry

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