Adsorption of Sugars on Al- and Ga-doped Boron Nitride Surfaces: A Computational Study

TL;DR

This computational study demonstrates that doping boron nitride sheets with Al or Ga significantly enhances sugar adsorption, with potential applications in non-invasive glucose sensing through optical detection.

Contribution

The paper introduces the use of Al- and Ga-doped boron nitride sheets as effective templates for sugar adsorption, highlighting their improved performance over undoped sheets.

Findings

Adsorption energies around 2 eV with van der Waals corrections.

Charge transfer and band gap changes enable optical detection.

Al-doped sheets outperform Ga-doped sheets in adsorption enhancement.

Abstract

Molecular adsorption on surfaces is a key element for many applications, including sensing and catalysis. Non-invasive sugar sensing has been an active area of research due to its importance to diabetes care. The adsorption of sugars on a template surface study is at the heart of matter. Here, we study doped hexagonal boron nitride sheets ($h$-BNNs) as adsorbing and sensing template for glucose and glucosamine. Using first principles calculations, we find that the adsorption of glucose and glucosamine on $h$-BNNs is significantly enhanced by the substitutional doping of the sheet with Al and Ga. Including long range van der Waals corrections gives adsorption energies of about 2 eV. In addition to the charge transfer occurring between glucose and the Al/Ga-doped BN sheets, the adsorption alters the size of the band gap, allowing for optical detection of adsorption. We also find that Al-doped boron nitride sheet is better than Ga-nitride sheet to enhance the adsorption energy of glucose and glucosamine. The results of our work can be potentially utilized when designing support templates for glucose and glucosamine.