相关论文: Highly Sensitive Gas Sensors Based on Silicene Nan…
The plasmonic optical absorption of the silica glasses containing copper selenide nanoparticles is simulated on the basis of Drude theory. The plasmonic resonance absorption is studied in dependence on plasmonic frequency, damping factor…
We present a tight binding theory of the Dirac point resonances due to adsorbed atoms and molecules on an infinite 2D graphene sheet based on the standard tight binding model of the graphene p-band electronic structure and the extended…
Semiconducting piezoelectric materials have attracted considerable interest due to their central role in the emerging field of piezotronics, where the development of a piezo-potential in response to stress or strain can be used to tune the…
Nitrogen vacancy (NV) centre quantum sensors provide unique opportunities in studying condensed matter systems: they are quantitative, noninvasive, physically robust, offer nanoscale resolution, and may be used across a wide range of…
Spin defects in two-dimensional materials hold significant potential for quantum information technologies and sensing applications. The negatively charged boron vacancy (VB-) in hexagonal boron nitride (hBN) has attracted considerable…
NbSe3 exhibits remarkable anisotropy in most of its physical properties and has been a model system for studies of quasi-one-dimensional charge-density-wave (CDW) phenomena. Herein, we report the synthesis, characterization, and electrical…
Despite growing interest in bio-based materials, rapid, low-temperature CO2 capture using amine-rich natural sorbents has received limited attention. In recent years, various porous solid sorbents have drawn significant research interest as…
The global climate change calls for a more environmental friendly use of energy and has led to stricter limits and regulations for the emissions of various greenhouse gases. Consequently, there is nowadays an increasing need for the…
Based on systematic first-principles density-functional theory (DFT) simulations, we predict that the zigzag GaN nanoribbons (ZGaNNR) can be used both as highly efficient CO detectors as well as spin filters. Our calculations performed both…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
A highly sensitive and selective CO2 gas sensor is presented based on a subwavelength grating (SWG) slot waveguide. Polyhexamethylene biguanide (PHMB) as a functional material fills the slot gap as well as the space between the silicon…
The adsorption and desorption of carbon dioxide (CO2) molecule by alkaline earth metal (AEM) (Mg+2, Ca+2, Sr+2 and Ba+2) functionalized on graphitic boron nitride (g-B4N3) nanosheet have been analyzed by using density functional theory…
The development of high-performing sensing materials, able to detect ppb-trace concentrations of volatile organic compounds at low temperatures, is required for the development of next-generation miniaturized wireless sensors. Here, we…
In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-DFTB), to investigate hydrogen (H2) production and…
Bottom-up on-surface synthesized nanoporous graphenes (NPGs), realized as 2D arrays of laterally covalently bonded $\pi$-conjugated graphene nanoribbons (GNRs), are a family of carbon nanomaterials that are receiving increasing attention…
We have investigated theoretically the adsorption of molecules onto graphene with divacancy defects. Using ab-initio density functional calculations, we have found that O2, CO, N2, B2 and H2O molecules all interact strongly with a divacancy…
As a flammable and explosive industrial gas, C2H2 gas detection is necessary and significant. Herein, highly sensitive C2H2 gas sensor was initially fabricated by carbon-decorated SnO2 nanoparticles, which was prepared using CVD method with…
Context: Supernovae (SNe) inject large amounts of energy and chemically enriched materials into their surrounding interstellar medium and, in some instances, into molecular clouds (MCs). The interaction of a supernova remnant (SNR) with a…
We present Giant Metrewave Radio Telescope (GMRT) observations of OH absorption in B3~1504+377 ($z \sim 0.673$) and PKS 1413+135 ($z \sim 0.247$). OH has now been detected in absorption towards four intermediate redshift systems, viz. the…
We investigated interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotubes (SWNT) using first-principles plane wave method. We found that the binding energy of the H$_{2}$ physisorbed on the bare…