Non-Equilibrium Green’s function (NEGF) and density functional theory (DFT) method is employed in exploring the geometric, electronic and adsorption aspects of phosgene (COCl₂) on phosphorene nanosheet based molecular device. Further, the attributes such as Bader charge transfer, energy band gap, and average energy gap variation assists in scrutinizing the surface assimilating properties of COCl₂ gas on phosphorene nanosheet. Besides, the detection properties of COCl₂ gas molecules using the phosphorene nanosheet device are evidenced by the transmission spectrum and V-I characteristics. Thus, the current work establishes the foundation for employing phosphorene nanosheet based molecular device in sensing COCl₂ gas molecules.

非平衡格林函数（NEGF）和密度泛函理论（DFT）方法用于研究光气（COCl ₂）在基于磷烯纳米片的分子器件上的几何，电子和吸附方面。此外，诸如巴德电荷转移，能带隙和平均能隙变化之类的属性有助于仔细检查磷光体纳米片上的COCl ₂气体的表面同化性能。此外，通过磷光纳米片装置对COCl ₂气体分子的检测特性通过透射光谱和VI特性得到证明。因此，当前的工作为在磷光纳米片基分子器件中检测COCl ₂气体分子奠定了基础。