A DFT study on boron carbon nitride and in-plane graphene-boron nitride nanosheets for O3 and F2 gas sensing

• Published in: Computational and theoretical chemistry 2024-07, Vol.1237, p.114639, Article 114639
• Main Authors: Rocky, Mahabub Hasan, Khatun, Mim, Roman, Abdullah Al, Roy, Debashis, Ahmed, Mohammad Tanvir
• Format: Article
• Language: English
• Subjects: Adsorption; BCN; DFT; Gas sensor; Nanosheet
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2024.114639

[Display omitted] •Adsorption of F2 and O3 gas on BCN and G_BN nanosheet has been studied via DFT calculation.•Both sheets show strong adsorbent-gas interaction with minimal recovery times.•Significant band gap decrement is observed due to gas adsorption. In the industry era, nanostructures-based gas sensors have been more striking for environmental monitoring. In this research, we investigated the properties and the adsorption ability of boron carbon nitride (BCN) and in-plane graphene-boron nitride (G_BN) nanosheets for toxic (F2 and O3) gas molecules. The geometrical, electronic, and optical properties of the selected structures are analyzed using the density functional theory. The negative value of cohesive energy signifies that both BCN and G_BN are energetically stable. Both structures show strong attractive energy for the selected gas molecules with recovery times of 0.266 ps−5.482 ns. A significant change decrease in the band gap of the adsorbents occurred after gas adsorption. All the adsorbents show a high absorption coefficient of over 104 cm−1 in the visible wavelength range. A slight variation in the optical properties is observed after gas adsorption. Both the adsorbents demonstrate significant sensitivity toward F2 and O3 gases.