Gas sensing of fibrous red phosphorene towards inorganic air pollutants: Insights from first-principles calculations

Environmental protection and public security make atmospheric monitoring as an important challenge. Two dimensional materials with unique physical and chemical properties are ideal candidates as gas-sensing materials. Here, we report the adsorption characteristics of fibrous red phosphorene based on first-principles calculations. The calculated adsorption energies, Bader's charge transfer, electronic structures reveal that the adsorption of NO, NO2, O3 and SO2 leads to significant changes in electronic structures, which is suitable for gas sensing. The decrease in work function reveals that fibrous red phosphorene is also a field-effect transistor candidate for the specific detection of NO. Among considered gas molecules, only the sensing performance of NO can be enhanced by applying external in-plane strain. The calculation results could provide an atomistic insight and a better understanding of sensing properties of fibrous red phosphorene.

Automated summary

Two-dimensional fibrous red phosphorene was studied for its gas-sensing capabilities through first-principles calculations, revealing significant changes in electronic structures upon adsorption of NO, NO2, O3, and SO2 molecules, making it suitable for gas sensing applications. The material also showed potential as a field-effect transistor candidate for the specific detection of NO, with enhanced sensing performance achievable through the application of external in-plane strain. Overall, the study provides valuable insights into the sensing properties of fibrous red phosphorene at an atomic level.