Hittorf's violet phosphorene as a promising candidate for NO2, O3 and SO2 sensor: A first-principles investigation. (July 2020)

• Record Type: Journal Article
• Authors: Mao, Zhuo; Dong, Shengjie; Li, Jiesen; Lin, Xiang; Jian, Xiaodong; Wu, Ping
• Is Part Of: Solid state communications. Volume 314/315(2020)
• Publication Date: 2020-07
• Subjects: Violet phosphorene -- Inorganic molecules -- Gas sensor -- First principles; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2020.113928
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: In this study, the adsorption characteristics of various gas molecules (CO, CO2, HCN, NH3, NO2, O3 and SO2 ) on Hittorf's violet phosphorene have been investigated based on first-principles calculations. All gases under consideration could be adsorbed via mixed of between physisorption and chemisorption, which makes it suitable for reversible sensors. The adsorption of NO2, O3 and SO2 causes stronger charge transfer and significance change of electronic properties that are essential for sensing components. The mechanism involves the generation of new states near the Fermi level by target gases. Molecular dynamics simulations for 10 ps at 300 K and 500 K indicate the adsorption-desorption cycles of SO2 could be achieved by temperature management, which is essential for reversible gas sensor. Reversible sensing of O3 needs lower temperatures, while the sensing stability of NO2 is maintained at high temperatures. In addition, oxygen should be removed sufficiently before detection, and water molecules have no significant effect on detection of gaseous pollutants by violet phosphorene. Our results illustrate that monolayer pristine Hittorf's violet phosphorene is potential for NO2, O3 and SO2 sensing applications, which could provide theoretical basis for further researches. Highlights: The adsorption behavior of violet phosphorene towards inorganic molecules has been studied for the first time. Notable adsorption properties make violet phosphorene as a potential candidate for NO2, O3 and SO2 sensing. The influence of oxygen and water molecules on adsorption behavior has been investigated. The effects of ambient temperature on NO2, O3 and SO2 adsorption systems are significantly different.