相关论文: CrSe_2 and CrTe_2 Monolayers as Efficient Air Poll…

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 transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…

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…

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…

Two dimensional transition metal dichalcogenides appear as good candidates for gas sensing and catalysis. Here, by means of density functional theory, we characterize the adsorption and dissociation of selected diatomic molecules (CO,…

Two-dimensional transition metal dichalcogenides (TMDs) are highly appealing for gas sensors, lab-on-a-chip devices and bio-sensing applications because of their strong light-matter interaction and high surface-to-volume ratio. The ability…

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…

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…

Two-dimensional ferromagnetic (FM) half-metals are promising candidates for advanced spintronic devices with small-size and high-capacity. Motivated by recent report on controlling synthesis of FM Cr$_3$Te$_4$ nanosheet, herein, to explore…

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…

We present a comprehensive first-principles investigation into the gas sensing capabilities of a novel two-dimensional Indium Oxide (In2O3) monolayer, using density functional theory (DFT) calculations. Targeting both resistive-type and…

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…

Recent experiments demonstrate the synthesis of 2D black arsenic exhibits excellent electronic and transport properties for nanoscale device applications. Herein, we study by first principle calculations density functional theory together…

This work presents a detailed experimental investigation of the interaction between molecular hydrogen (H$_2$) and monolayer MoS$_2$ field effect transistors (MoS$_2$ FET), aiming for sensing application. The MoS$_2$ FET exhibits a response…

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…

Nanomaterials are prone to influence by chemical adsorption because of their large surface to volume ratios. This enables sensitive detection of adsorbed chemical species which, in turn, can tune the property of the host material. Recent…

We use computational screening to systematically investigate the use of transition metal doped carbon nanotubes for chemical gas sensing. For a set of relevant target molecules (CO, NH3, H2S) and the main components of air (N2, O2, H2O), we…

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 chromium ditelluride (CrTe2) is a promising ferromagnetic layered material that exhibits long-range ferromagnetic ordering in the monolayer limit. The formation energies of the different possible structural phases (1T, 1H,…