Effect of transition metal modification on the sensing characteristics of arsenene adsorption of nitrogenous toxic gases

Detection and control of toxic gas molecules are becoming more and more indispensable. In this paper, the electronic properties of primary and adsorbed transition metal (TM) atoms (Mo, Ni, Pd, Ti and Zr) arsenene with the adsorption of toxic nitrogenous gas molecules (NH3, NO and NO2) by using first-principles methods. The calculated results show that the adsorption of transition metal atoms significantly enhances the interaction between gas molecules and the substrate. In particular, the arsenene with Ti or Zr adsorbed has the best adsorption energy and the most charge transfer from the substract to gas molecules. Most of the systems retain their semiconductor properties, expect for the Zr-Arsenene with nitric oxide adsorbed, which have unique metallic properties. Interestingly, the system with NO and NO2 adsorbing can induce the magnetism. At the same time, uniaxial strain can change the adsorption strength of the system, and adjust the NO2 sensing characteristics of arsenene. It is hoped that the arsenene with transition metal adsorbed is a potential candidate for the detection of nitrogen-containing toxic gas molecules.

Automated summary

In this paper, the authors investigated the adsorption behavior of toxic nitrogenous gas molecules on arsenene with adsorbed transition metal atoms using first-principles methods. It was found that the adsorption of transition metal atoms enhances the interaction between the gas molecules and the substrate. The systems with Ti or Zr adsorbed showed the best adsorption energy and charge transfer. Most of the systems retained their semiconductor properties, except for the Zr-Arsenene with nitric oxide adsorbed, which exhibited metallic properties. The adsorption of NO and NO2 induced magnetism in the system. Additionally, uniaxial strain could change the adsorption strength and adjust the NO2 sensing characteristics of arsenene. The authors suggest that arsenene with transition metal adsorbed is a potential candidate for detecting nitrogen-containing toxic gas molecules.