CrI3-WTe2: A Novel Two-Dimensional Heterostructure as Multisensor for BrF3 and COCL2 Toxic Gases.,Scientific Reports

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CrI3-WTe2: A Novel Two-Dimensional Heterostructure as Multisensor for BrF3 and COCL2 Toxic Gases.
Scientific Reports ( IF 3.8 ) Pub Date : 2019-08-01 , DOI: 10.1038/s41598-019-47685-5
Amreen Bano ₁ , Jyoti Krishna ₂ , Tulika Maitra ₂ , N K Gaur ₁

Affiliation

A new multisensor (i.e. resistive and magnetic) CrI3-WTe2 heterostructure (HS) to detect the toxic gases BrF3 and COCl2 (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 BrF3 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 Ead is observed to be -0.66 eV while in C2 it is -0.95 eV. On the other hand in case of COCl2 Ead 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 CrI3-WTe2 HS to respond detection of the toxic gases like BrF3 and COCl2.

中文翻译：

CrI3-WTe2：一种新型的二维异质结构，作为BrF3和COCL2有毒气体的多传感器。

我们目前的研究在理论上研究了一种新型的多传感器（即电阻式和磁性式）CrI3-WTe2异质结构（HS），用于检测有毒气体BrF3和COCl2（光气）。当气体分子与HS相互作用时，HS会通过改变其电子和磁性来证明对两种气体都具有敏感性。已观察到在紫外线辐射下的快速恢复时间（<0.14 fs）。我们考虑了BrF3吸附的HS的两种构型；（1）当F离子与HS（C1）相互作用时和（2）当Br离子与HS（C2）相互作用时。在C1情况下，观察到的吸附能Ead为-0.66 eV，而在C2中则为-0.95 eV。另一方面，如果发现COCl2 Ead为-0.42 eV。还发现原子的磁矩随气体吸附而变化，这表明HS适合用作磁性气体传感器。

更新日期：2019-08-01

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