We investigated the electronic features and structural firmness of θ–phosphorene nanosheet (TPNS) based on density functional theory. The formation energy endorses the structural firmness of TPNS. The semiconducting nature of TPNS with an energy band gap of 1.326 eV supports its use as a base substrate to adsorb toxic blood agents, such as HCN and ClCN. The adsorption characteristics of HCN and ClCN were established using adsorption energy, charge transfer, and deviation in band gap of TPNS. Also, the change in the electronic properties of TPNS upon adsorption of HCN and ClCN has conversed with regard to band structure, density of states spectrum, and electron density. The overall findings suggest the use of θ–phosphorene nanosheets as a sensing medium for toxic HCN and ClCN molecules.

基于密度泛函理论，我们研究了θ-磷烯纳米片（TPNS）的电子特性和结构牢固性。地层能量支持TPNS的结构牢固性。能带隙为1.326 eV的TPNS的半导体性质支持将其用作吸附有毒血液试剂（例如HCN和ClCN）的基础基材。利用TPNS的吸附能，电荷转移和带隙偏差建立了HCN和ClCN的吸附特性。同样，在吸附HCN和ClCN时TPNS的电子性质的变化在能带结构，态谱密度和电子密度方面是相反的。总体发现表明使用θ–磷光纳米片作为有毒HCN和ClCN分子的传感介质。