▎ 摘　　要

The adsorption properties of caffeine molecule on nanoflakes are investigated using density functional tight binding model introduced in DFTB+ package. Sensing ability of hybrid graphene/hBN nanoflake with both nitrogen and boron interfaces and different sizes are compared with graphene and hBN nanoflakes for detecting caffeine molecule. Our findings reveal that proposed hybrid structures are better sensors for caffeine adsorption. In hybrid structures, the final position of the molecule is dependent on the dipole-dipole interaction between the molecule and nanoflake surface. Also, It is worth pointing that growing flake size doesn?t significantly influence on the caffeine adsorption.