Investigating the sensing of B2N2 monolayer towards Eriochrome Black T: a computational study

Abstract

Lately, the significance of employing nanostructured materials for extracting organic solvents from various mediums has grown in different industries. This includes the development of innovative and versatile nano adsorbents. Computational methods, particularly those utilising dispersion corrected DFT approach, have proven to be powerful tools for investigating the nature of interactions and exploring molecular systems at the atomic level. In order to thoroughly investigate how Eriochrome Black T molecules cling to an o-B2N2 monolayer, we used the dispersion corrected DFT approach in this study. As part of our research, we looked at the fundamental causes of molecular scale experimental results. We used techniques including charge transfer, density of states, and molecular orbitals to investigate a variety of aspects, including energy and electrical elements. We also investigated the relationship between the sensor response (R) and the HOMO-LUMO energy gap. Particularly noteworthy were the o-B2N2 monolayer and EBT, both of which demonstrated significant chemisorption with an adsorption energy (Ead) of −1.11 eV. The conductivity of these devices significantly increased as EBT adsorption neared completion, demonstrating the potential of the o-B2N2 monolayer as a reliable electrical EBT sensor. Moreover, at 698 K, the projected recovery time for the sensor stands at 580 s.