Optimizing the glucose sensing performance in 2D MoTe2 via vdW heterojunction formation with rGO: A DFT approach

Abstract

The detection of glucose (GLU) levels in the human body is a significant research focus because of the rising demand for accurate and efficient GLU monitoring systems. The current research focuses on forming MoTe₂/rGO heterostructure for enhancing the GLU adsorption performance of pristine MoTe₂ monolayer through first-principles Density Functional Theory (DFT) simulations since the GLU adsorption on the pristine MoTe₂ monolayer is physisorption (-0.4 eV). DFT simulations were performed to explore the electronic structure, adsorption energies, and charge transfer mechanisms within the heterostructure upon GLU molecule interaction. The result indicates that the unique combination of semiconducting MoTe₂ and rGO monolayers offered synergistic properties that enhanced the GLU adsorption capabilities of MoTe₂ by changing the GLU adsorption to chemisorption (-1.05 eV). Furthermore, the charge transfer analysis reveals substantial charge transfer from GLU to the heterostructure, facilitating effective electronic signal modulation. As per the Ab initio molecular dynamic simulations, the heterostructure is structurally stable at 300 K. The reusability of the GLU sensor based on the MoTe₂/rGO can be attained within 17 s at 400 K. The work function sensitivity of the MoTe₂ towards GLU has doubled twice after the heterojunction formation with rGO. Our findings propose that the MoTe₂/rGO heterostructure exhibits promising characteristics for developing highly sensitive GLU sensors. The study provides a theoretical basis for experimentalists to explore this heterostructure in practical GLU detection applications.