Blue phosphorene nanoribbon for detection of chloroform vapours – a first-principles study. Issue 12 (26th September 2021)

• Record Type: Journal Article
• Authors: Saravanan, S.; Nagarajan, V.; Srivastava, Anurag; Chandiramouli, R.
• Is Part Of: International journal of environmental analytical chemistry. Volume 101:Issue 12(2021)
• Page Start: 1697
• Page End: 1709
• Publication Date: 2021-09-26
• Subjects: Phosphorene -- nanoribbon -- chloroform -- adsorption -- charge transfer; Ecology -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental chemistry -- Periodicals; Pollution -- Periodicals; 577.14
• DOI: 10.1080/03067319.2019.1686492
• Languages: English
• ISSNs: 0306-7319

Abstract

ABSTRACT: Using density functional theory (DFT) technique, we explored the interaction behaviour of target chloroform (CHCl3 ) molecules on armchair blue phosphorene nanoribbon (ABPNR). Besides, van-der-Waals dispersion correction (vdW-DF) density functional is included in the adsorption studies for accurate calculation. The most preferential adsorption sites (ring, bridge, and top site) of CHCl3 on ABPNR were considered in the study. Initially, the structural stability of ABPNR system is confirmed with the negative magnitude of formation energy – 4.82 eV. The energy gap of pristine ABPNR is calculated to be 1.78 eV. The semiconductor nature of ABPNR facilitates it to be used as chemical sensor. The transfer of charge takes place between ABPNR and CHCl3 that leads to variation in energy gap and electron density upon adsorption of CHCl3 molecules. Thus, the report suggests the use of ABPNR as an efficient sensing substrate for CHCl3 vapours. Graphical abstract: uf0001