The sensing properties of 2D carbon materials are well explored for various gaseous analytes, however, the detection of toxic chemicals e.g., phosgene (Ph), thiophosgene (ThP) and phosogenoxime (PhO) are rarely studied. To the best of our literature survey, only a single study is found for the adsorption of phosgene on 2D carbon nanoflake (graphyne). This motivated us to explore the sensitivity of graphdiyne (GDY) nanoflake for the detection of phosgene and couple of its derivatives. Therefore, we have performed a density functional analysis to simulate the comparative interaction between phosgene, thiophosgene and phosogenoxime with graphdiyne nanoflake. The interaction behaviours are estimated by interaction energies, (symmetry adopted perturbation) SAPT0 analysis, (noncovalent interaction index) NCI analysis, molecular orbital analysis, natural bond orbital (NBO) charge transfer and UV–Vis absorption analysis. The obtained results demonstrate the trend in sensitivity of graphdiyne for analytes is PhO@GDY > ThP@GDY > Ph@GDY. The sensible justification for the particular observation is provided by the energy gaps between HOMO and LUMO orbitals in term of %sensitivity. The %sensitivity is in complete accord with the aforementioned trend. In addition, results suggest that graphdiyne based sensor for detecting phosgene and derivatives are better in sensitivity in comparison with already reported graphyne sensor.

二维碳材料的感测特性已针对各种气态分析物进行了很好的探索，但是，例如，有毒化学物质的检测，光气（Ph），硫光气（ThP）和光气肟（PhO）的研究很少。根据我们的文献调查，仅发现了一项有关光气在二维碳纳米薄片（石墨烯）上的吸附的研究。这激发了我们探索石墨二炔（GDY）纳米片对检测光气及其衍生物的敏感性。因此，我们进行了密度泛函分析，以模拟光气，硫光气和光气肟与石墨二炔纳米片之间的比较相互作用。通过相互作用能，（采用扰动的对称性）SAPP0分析，（非共价相互作用指数）NCI分析，分子轨道分析，自然键轨道（NBO）电荷转移和UV-Vis吸收分析来估计相互作用行为。获得的结果表明，石墨烯对分析物的敏感性趋势为PhO @ GDY> ThP @ GDY> Ph @ GDY。通过％敏感性，HOMO和LUMO轨道之间的能隙为特定观察提供了合理的依据。敏感性百分比与上述趋势完全一致。此外，结果表明，与已经报道的石墨炔传感器相比，基于石墨二炔的用于检测光气和衍生物的传感器的灵敏度更高。