相关论文: Black Arsenic as an Optimum Gas Sensor: vdW Correc…

Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…

Inspired by the recent successes in the development of two-dimensional based gas sensors capable of single gas molecule detection, we investigate the adsorption of gas molecules such as N2, NO, NO2, NH3, CO, CO2, CH4, SO2, and H2S on…

The adsorption behavior of toxic gas molecules (NO, CO, NO2, and NH3) on graphene-like BC3 are investigated using first-principle density functional theory (DFT). The most stable adsorption configurations, adsorption energies,binding…

Two-dimensional (2D) layered materials emerge in recent years as a new platform to host novel electronic, optical or excitonic physics and develop unprecedented nanoelectronic and energy applications. By definition, these materials are…

Using density functional theory combined with nonequilibrium Green's function method, the transport properties of borophene-based nano gas sensors with gold electrodes are calculated, and comprehensive understandings regarding the effects…

Gas sensing mechanism of H2S, NH3, NO2 and NO toxic gases on transition metal dichalcogenides based Janus MoSSe monolayers are investigated using the density functional theory. The pristine and defect included MoSSe layers are considered as…

We have studied the adsorption of gas molecules (CO, NO, NO2, O2, N2, CO2, and NH3) on graphene nanoribbons (GNRs) using first principles methods. The adsorption geometries, adsorption energies, charge transfer, and electronic band…

Transition metal dichalcogenides have shown great promise in the field of gas sensing due to their high catalytic activity and unique electronic properties. They can effectively interact with various gas molecules, making them suitable…

Arsenene, a new group V two-dimensional (2D) semiconducting material beyond phosphorene and antimonene, has recently gained an increasing attention owning to its various interesting properties which can be altered or intentionally…

Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…

Air pollution and greenhouse emissions are a significant problem across various sectors, urging the need for advanced technologies to detect and capture harmful gases. In recent years, two-dimensional (2D) materials have attracted an…

The electronic transport and the sensing performance of an individual SnO2 crossed nanowires device in a three-terminal field effect configuration were investigated using a combination of macroscopic transport measurements and Scanning…

We have investigated the impact of toxic N2O gas upon structural and electronic properties of 2D MoSe2 monolayer using DFT approach. In this work, as a result of N2O gas absorption, charge transfer, band gap and density of states (DOS) are…

Two-dimensional (2D) materials have aroused considerable research interests owing to their potential applications in nanoelectronics and optoelectronics. Thermodynamic stability of 2D structures inevitably affects the performance and power…

Thanks to its tunable infrared band-gap and to its anisotropic conduction properties, black phosphorus represents a very unique 2D material, whose potential in the engineering of new devices still needs to be fully explored. We investigate…

Anisotropy, as an exotic degree of freedom, enables us to discover the emergent two-dimensional (2D) layered nanomaterials with low in-plane symmetry and to explore their outstanding properties and promising applications. 2D black arsenic…

First-principles calculations within density functional theory (DFT) have been carried out to investigate the adsorption of various gas molecules including CO, CO2, NH3, NO and NO2 on MoS2 monolayer in order to fully exploit the gas sensing…

First-principles calculations based on density functional theory (DFT) have been employed to investigate the structural, electronic, and gas-sensing properties of pure, defected, and doped germanene nanosheets. Our calculations have…

First-principles calculations are performed to investigate the effects of the adsorption of gas molecules (CO, NO, NO2, H2S, N2, H2O, O2, NH3 and H2) on the electronic properties of atomically thin indium selenium (InSe). Our study shows…

Nanosensors are critical in environmental monitoring, industrial safety, and public health by detecting specific hazardous gases like CO, NO, SO_2, and CH_4 at trace levels. This study uses density functional theory (DFT) calculations to…