CrI(3)-WTe(2): A Novel Two-Dimensional Heterostructure as Multisensor for BrF(3) and COCL(2) Toxic Gases

A new multisensor (i.e. resistive and magnetic) CrI(3)-WTe(2) heterostructure (HS) to detect the toxic gases BrF(3) and COCl(2) (Phosgene) has been theoretically studied in our present investigation. The HS has demonstrated sensitivity towards both the gases by varying its electronic and magnetic properties when gas molecule interacts with the HS. Fast recovery time (<0.14 fs) under UV radiation has been observed. We have considered two configurations of BrF(3) adsorbed HS; (1) when F ion interacts with HS (C1) and (2) when Br ion interacts with HS (C2). In C1 case the adsorption energy E(ad) is observed to be −0.66 eV while in C2 it is −0.95 eV. On the other hand in case of COCl(2) E(ad) is found to be −0.42 eV. Magnetic moments of atoms are also found to vary upon gas adsorption indicates the suitability of the HS as a magnetic gas sensor. Our observations suggest the suitability of CrI(3)-WTe(2) HS to respond detection of the toxic gases like BrF(3) and COCl(2).