This study investigated the adsorption behavior of the HCN molecule on pristine and vacancy-defected (W and Se vacancies) and transition metal (TM; Sc, Ti, V, Cr, Mn, Fe, Co, Ni) -doped WSe₂/phosphorene heterostructures through density-functional theory (DFT) calculations. As indicated by the results, the pristine and W-vacancy-defected WSe₂/phosphorene structures exhibited weak adsorption capacity for HCN. Introducing Se vacancies enhanced the adsorption stability of HCN. Furthermore, combining TM impurities and Se vacancies decreased the adsorption distance, increased adsorption energy, and increased charge transfer, indicating a substantial improvement in the sensitivity of WSe₂/phosphorene heterostructures to HCN. These findings suggest a potential new method for preparing gas sensors capable of detecting highly toxic hydrocyanic acid gas.

_{本研究调查了 HCN 分子在原始和空位缺陷（W 和 Se 空位）和过渡金属（TM；Sc、Ti、V、Cr、Mn、Fe、Co、Ni）掺杂的 WSe 2} /磷烯上的吸附行为通过密度泛函理论 (DFT) 计算的异质结构。如结果所示，原始和 W 空位缺陷的 WSe ₂ /磷烯结构对 HCN 表现出较弱的吸附能力。引入Se空位增强了HCN的吸附稳定性。_{此外，结合 TM 杂质和 Se 空位可缩短吸附距离、增加吸附能并增加电荷转移，这表明 WSe 2}的灵敏度得到显着改善/磷烯异质结构到 HCN。这些发现提出了一种潜在的新方法来制备能够检测剧毒氢氰酸气体的气体传感器。