Abstract: Searching for suitable NH3-sensing materials has important scientific significance and application value. Using DFT calculations, the adsorption behaviors, electronic, gas-sensing, and optical properties of NH3 and other common molecules on the BC6N monolayer without and with single vacancy (MV) and Stone-Wales (SW) defects were investigated to fully exploit the possibilities of the BC6N monolayer as a NH3 gas sensor. Our results showed that the pure BC6N monolayer has bad gas-sensing performance for NH3 detection. The BC6N monolayer with MVC, MVN, MVB, and rippled-SW defects are all dynamically stable. The studies on adsorption behaviors (adsorption energy, geometric structures, and adsorption mode), charge transfer, electron density difference, electronic and optical properties indicate that the BC6N monolayer with MVC, MVN, and rippled-SW defects is promising candidates for NH3 sensors, indicating the introduction of monovacancies (MVC, MVN, and rippled-SW) in BC6N monolayer can enhance strongly the NH3-sensing performance.
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