Graphene/hexagonal boron nitride heterostructures: A potential material of SF₆ decomposition gas sensing devices

Abstract Detecting SF 6 decomposition gases is crucial for diagnosing internal malfunctions and ensuring the stable operation of gas‐insulated switchgear equipment. This study investigates the adsorption characteristics of three significant SF 6 decomposition gases, H 2 S, SO 2 , and HF, on a graphene/hexagonal boron nitride (h‐BN) heterostructure using non‐local van der Waals density functional theory. Our findings reveal that pristine graphene exhibits relatively weak physical adsorption, characterized by low adsorption energy and minimal charge transfer from the gases. Significantly, the incorporation of graphene onto h‐BN layer enhances the adsorption capacity of the heterostructure; the adsorption energy increases by up to 2.83 times (from 0.346 to 0.621 eV), and the charge transfer improves up to ninefold. These enhancements make the graphene/h‐BN heterostructure markedly more effective than pristine graphene for detecting SF 6 decomposition gases. This study not only underscores the superior performance of the graphene/h‐BN heterostructure but also provides theoretical support for its potential application in gas sensing technologies.