Fig. 2: The most stable configurations and charge density differences of gas molecules on SnP3 substrate.
From: Electronic fingerprint mechanism of NOx sensor based on single-material SnP3 logical junction
Top and side views of the energetically most stable configurations of gas molecules of a type A and b type B adsorbed on 1 L SnP3. Green and blue circles indicate the NO2 adsorption through N–P interaction and NO-induced distortions of P6 ring, respectively. The real-space visualizations of CDDs of c type A (CH4) and d type B (NO) cases that are shown to visually compare the absolute magnitude of CDDs between type A and type B. For the cases of CO2, NH3, and NO2, see Supplementary Fig. 4. Green and red areas represent charge accumulation and charge depletion, respectively, with an isovalue of 3 × 10−4 eÅ−3. Atom colour code: H–white, C–grey, O–red, N–blue, Sn–purple, and P–light purple.
