A DFT Study of Phosphate Ion Adsorption on Graphene Nanodots: Implications for Sensing

Abstract

The optical properties of graphene nanodots (GND) and their interaction with phosphate ions have been investigated to explore their potential for optical sensing applications. The absorption spectra of pristine GND and modified GND systems were analyzed using time-dependent density functional theory (TD-DFT) calculation investigations. The results revealed that the size of adsorbed phosphate ions on GND surfaces correlated with the energy gap of the GND systems, leading to significant modifications in their absorption spectra. The introduction of vacancies and metal dopants in GND systems resulted in variations in the absorption bands and shifts in their wavelengths. Moreover, the absorption spectra of GND systems were further altered upon the adsorption of phosphate ions. These findings provide valuable insights into the optical behavior of GND and highlight their potential for the development of sensitive and selective optical sensors for phosphate detection.