Water Adsorption Properties of Boron Carbonitride Monolayers: Effects of Substitution Patterns and Alumina Support

Graphene and monolayered h-BN materials are promising 2D systems whose properties are appealing for diverse applications, including their use as coatings. Most interestingly, they have the same structure and can be combined in almost infinite ways, giving rise to intermediate systems, known as boron carbonitrides (BCN), with tunable or even enhanced features with respect to the pristine materials. In this work, we study through theoretical quantum-mechanical (DFT) calculations how different BCN systems interact with the H₂O molecule, which results in a stronger interaction in comparison to the pristine cases. We also consider the support of single-layer BCN on top of the (0001) α-Al₂O₃ surface. The formation of the heterostructure determines changes to the on-top 2D systems that are expected to modify the interaction with water.