相关论文: Highly Sensitive Gas Sensors Based on Silicene Nan…

In this review article, we focus on emerging nanocantilever based biological sensors and discuss the response of nanocantilevers towards bio-molecules capture. The article guides the reader through various modes of operation (e.g., static…

The large tunability of band gaps and optical absorptions of armchair MoS$_2$ nanoribbons of different widths under bending is studied using density functional theory and many-body perturbation GW and Bethe-Salpeter equation approaches. We…

Atom controlled sub-nanometer MoS$_2$ pores have been recently fabricated. Oxidative environments are of particular interest for MoS$_2$ applications in electronics, sensing and energy storage. In this work we carried out first-principles…

We measured the binding energy of N$_2$, CO, O$_2$, CH$_4$, and CO$_2$ on non-porous (compact) amorphous solid water (np-ASW), of N$_2$ and CO on porous amorphous solid water (p-ASW), and of NH$_3$ on crystalline water ice. We were able to…

Using the density functional theory, we have demonstrated the chemical functionalization of semiconducting graphene nanoribbons (GNRs) with Stone-Wales (SW) defects by carboxyl (COOH) groups. It is found that the geometrical structures and…

Molecular adsorption on surfaces is a key element for many applications, including sensing and catalysis. Non-invasive sugar sensing has been an active area of research due to its importance to diabetes care. The adsorption of sugars on a…

We present a general approach to the computational design of nanostructured chemical sensors. The scheme is based on identification and calculation of microscopic descriptors (design parameters) which are used as input to a thermodynamic…

The structures and energetics of organic molecules adsorbed onto clean and H-passivated Si(001)-(2$\times$1) surfaces have been calculated using density functional theory. For benzene adsorbed on the clean Si surface the tight-bridge…

Gas sensors at low operating temperature with high sensitivity are the demand for the group III nitrides owing to their high chemical and thermal stability. The CH4 sensing is realized for the Al0.07Ga0.93N nanowires (NWs) with an improved…

We have explored the possibility of using low dimensional phosphorene based nanoscale device for the detection of nitroaromatic based explosives. In this work, we have investigated the structural, electronic, adsorption, and quantum…

Ab initio calculations within the density-functional theory formalism are performed to investigate the chemical functionalization of a graphene-like monolayer of silicon - silicene - with B, N, Al or P atoms. The structural, electronic,…

X-ray absorption near-edge spectroscopy (XANES), photoluminescence, cathodoluminescence and Raman spectroscopy have been used to investigate the chemical states of nitrogen dopants in ZnO nanowires. It is found that nitrogen exists in…

Noble element detectors using argon or xenon as the detection medium are widely used in the searches for rare neutrino and dark matter interactions. Xenon doping in liquid argon can preserve attractive properties of an argon target while…

Adsorption of eight organic molecules (acetone, acetonitrile, ammonia, benzene, methane, methanol, ethanol, and toluene) onto silicene has been investigated using van der Waals density functional theory calculations (DFT-D). The calculated…

We carried out first-principles density functional theory calculations of hydrogen and oxygen adsorption and diffusion on subnanometer MoS nanowires. The nanowires are robust against adsorption of hydrogen. On the other hand, interaction…

A preconcentrating surface-enhanced Raman scattering (SERS) sensor for the analysis of liquid-soaked tissue, tiny liquid droplets and thin liquid films without the necessity to collect the analyte is reported. The SERS sensor is based on a…

The electronic structure and conductance of substitutionally edge-doped zigzag silicene nanoribbons (ZSiNRs) are investigated using the nonequilibrium Green's function method combined with the density functional theory. Two-probe systems of…

We measured the electronic properties and gas sensing responses of template-grown poly(3,4-ethylenedioxythiophene)/poly(styrenesulfonate) (PEDOT/PSS)-based nanowires. The nanowires have a "striped" structure (gold-PEDOT/PSS-gold), typically…

We propose an aqueous functionalized molybdenum disulfide nanoribbon suspended over a solid electrode as the first capacitive displacement sensor aimed at determining the DNA sequence. The detectable sequencing events arise from the…

Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and properties. However, with only unrelaxed structures provided as…