Tailoring Super‐Performed Chemo‐Sensor via Simulation‐Modeling and MEMS‐Screening

Abstract Chemo‐sensor designing involves a time‐consuming trial‐and‐error screening process, which commonly cannot lead to optimal S⁴R features (Sensitivity, Selectivity, Speed, Stability, and Reversibility). Due to strong path dependence on reported groups/mechanisms, conventional chemo‐sensors often fail to meet critical application demands, especially in achieving high reversibility without compromising other features. Here, a three‐step screen and design strategy is developed for gaining customized chemo‐sensors, through Structure modeling; MEMS (Micro Electro Mechanical Systems) analysis, and Performance verification. With such a strategy, the coordination hanging anion mechanism is screened out for reversible nerve agent detection and shows reversible emission enhancement by 25.8 times with DCP, ultrasensitive vapor phase detection (5.7 ppb), and rapid response(10 s) and recovery speed (20 s). Such tailored designing strategy for new organic chemo‐sensors will probably play an important role in developing high‐performance sensing system in the future.