Novel ε-phosphorene nanosheet device for the detection of tear gas molecules ? A first -principles research

The non-equilibrium Green's function (NEGF) and density functional theory (DFT) are applied to scrutinize the capability of epsilon-phosphorene nanosheet based device to detect the tear gas molecules, 2-chloracetophenone (CAP) and 2-chlorobenzylidene malonitrile (CBMN) using ATK-VNL package. The electronic attributes like energy band gap, projected density of states (DOS) spectrum along with the electron density are figured out. Further, the transmission spectrum and current-voltage characteristics are computed for the isolated and target vapors adsorbed epsilon-Phosphorene device. The features determined to support the utilization of the epsilon-Phosphorene nanosheet device as a chemi-sensor towards 2-chloracetophenone and 2-chlorobenzylidene malonitrile vapors.