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Abstract The emergence of mixed‐dimensional van der Waals heterostructures has inspired worldwide interests in recent years, opening up new avenues for potential nanotechnology applications. Herein, we proposed a mixed‐dimensional heterostructure composed of borophene sheets and BC 2 N quantum dots. The gas sensing performance of the heterostructure was evaluated through a combination of theoretical calculations and experimental methods. Specifically, first‐principles calculation results show that NO 2 is the most strongly interacting molecule and induces the largest amount of charge transfer between the molecule and the heterostructure, suggesting exceptional sensitivity and selectivity of the heterostructure to NO 2 gas. Following the theoretical insights, a borophene‐BC 2 N heterostructure gas sensor was developed and its gas detection abilities were assessed with exposure to various gases at room temperature. Remarkably, this sensor displayed a sensitivity of 1170 % to 30 ppm NO 2 and remain a high sensitivity of 108 % even to 0.2 ppm NO 2 . These results highlight borophene‐BC 2 N heterostructure as a superior NO 2 gas sensor, demonstrating enhanced sensing via BC 2 N quantum dots and integrated theoretical‐experimental approaches.
Zhao et al. (Thu,) studied this question.