Abstract
Recently, a new family of the Janus NbSeTe monolayer has exciting development prospects for two-dimensional (2D) asymmetric layered materials that demonstrate outstanding properties for high-performance nanoelectronics and optoelectronics applications. Motivated by the fascinating properties of the Janus monolayer, we have studied the gas sensing properties of the Janus NbSeTe monolayer for CO, CO, NO, NO, HS, and SO gas molecules using first-principles calculations that will have eminent application in the field of personal security, protection of the environment, and various other industries. We have calculated the adsorption energies and sensing height from the Janus NbSeTe monolayer surface to the gas molecules to detect the binding strength for these considered toxic gases. In addition, considerable charge transfer between Janus monolayer and gas molecules were calculated to confirm the detection of toxic gases. Due to the presence of asymmetric structures of the Janus NbSeTe monolayer, the projected density of states, charge transfer, binding strength, and transport properties displayed distinct behavior when these toxic gases absorbed at Se- and Te-sites of the Janus monolayer. Based on the ultra-low recovery time in the order of for NO and NO and for CO, CO, HS, and SO gas molecules in the visible region at room temperature suggest that the Janus monolayer as a better candidate for reusable sensors for gas sensing materials. From the transport properties, it can be observed that there is a significant variation of characteristics and sensitivity of the Janus NbSeTe monolayer before and after adsorbing gas molecules demonstrates the feasibility of NbSeTe material that makes it an ideal material for a high-sensitivity gas sensor.
Highlights
The continuous increase in toxic air pollutants, which has main sources such as emissions from coal-fired power plants, industries, refineries, building materials like asbestos, tobacco smoke, and chemicals like solvents as well as from transportation, is the biggest problem in today’s era [1,2,3,4]
The two-dimensional Janus NbSeTe monolayer is found to be a suitable candidate for gas detection devices for the detection of toxic gases present in the environment
We have systematically investigated the toxic gas (CO, CO2, NO, NO2, H2S, and SO2) sensing mechanism by adsorption energy, charge transfer, and electronic transport properties of the Janus NbSeTe monolayer using first-principles density functional theory methods
Summary
The continuous increase in toxic air pollutants, which has main sources such as emissions from coal-fired power plants, industries, refineries, building materials like asbestos, tobacco smoke, and chemicals like solvents as well as from transportation, is the biggest problem in today’s era [1,2,3,4]. These restrictions have led researchers to produce highly sensitive gas sensors that can operate at room temperature For this regard, 2D layered materials of graphene [10,11], other monoelemental materials such as phosphorene [12], silicene [13], germanene [14], antimonene [15], indiene [16], arsenene [17], etc., transition metal dichalcogenides (TMDs) [18,19,20], MXenes, and other layered materials [21,22,23] have received significant attention. These predicted layered materials displayed extraordinary electrical, optical, photocatalysts, thermoelectric, and magnetic properties at single as well as multi-layer levels which have been integrated into gas detection devices
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