# $CrI_{3}$-$WTe_{2}$: A Novel Two-Dimensional Heterostructure as Multisensor for $BrF_3$ and $COCl_2$ Toxic Gases

## TL;DR

This study theoretically investigates a novel $CrI_{3}$-$WTe_{2}$ heterostructure as a multisensor capable of detecting toxic gases $BrF_3$ and $COCl_2$ by analyzing changes in electronic and magnetic properties.

## Contribution

The paper introduces a new heterostructure sensor design and demonstrates its sensitivity to specific toxic gases through theoretical analysis of electronic and magnetic responses.

## Key findings

- Sensor shows sensitivity to $BrF_3$ and $COCl_2$ gases.
- Adsorption energies indicate strong gas-sensor interactions.
- Magnetic moments vary upon gas adsorption, enabling detection.

## Abstract

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 suggests the suitability of $CrI_{3}$-$WTe_{2}$ HS to respond detection of the toxic gases like $BrF_3$ and $COCl_2$.