Tailoring and functionalizing the graphitic-like GaN and GaP nanostructures as selective sensors for NO, NO, and NH adsorbing: a DFT study.

Abstract

Langmuir adsorption of gas molecules of NO, NO, and NH on the graphitic GaN and GaP sheets has been accomplished using density functional theory. The changes of charge density have shown a more important charge transfer for GaN compared to GaP which acts both as the electron donor while gas molecules act as the stronger electron acceptors through adsorption on the graphitic-like GaN surface. The adsorption of NO and NO molecules introduced spin polarization in the PL-GaN sheet, indicating that it can be employed as a magnetic gas sensor for NO and NO sensing.