Two-dimensional Cu-doped G/h-BN/G heterostructures for highly sensitive gas detection: an ab initio study

Abstract

Two-dimensional materials like graphene and h-BN have drawn significant interest for gas sensing applications due to their high surface-to-volume ratio and exceptional physical properties. This study introduces a novel approach involving a 2-D G/h-BN/G heterostructure doped with a Cu atom to develop a highly sensitive gas sensor. The intermediate h-BN layers support the Cu dopant and enhance the electrical sensitivity by constraining the offset current. Density functional theory and non-equilibrium Green's function formalisms are employed to investigate the geometry, stability, and electrical properties of the G/h-BN/G structure with the Cu dopant at various vacancy sites, alongside exploring the adsorption behavior of six different gas molecules (NO₂, CO, NH₃, PH₃, HCN, and HO₂). Results reveal that doping Cu in the B vacancy and the Stone–Wales defect yields highly stable structures with promising electrical characteristics for gas sensing applications. Gas molecules exhibit a higher tendency to adsorb onto the Cu-doped structure compared to the pristine G/h-BN/G, demonstrating a stronger impact on current flow. The Cu-doped structures display robust electrical sensitivity toward NO₂, CO, NH₃, and HCN molecules, and the significant gap in current modulation for each gas indicates the potential for distinguishing different gas molecules. Hence, incorporating the Cu dopant in the G/h-BN/G heterostructures emerges as a promising platform for gas sensing applications.