Related papers: Interaction between the small gas molecules and th…
Optical Mie resonators based on silicon nanostructures allow tuning of light-matter-interaction with advanced design concepts based on CMOS compatible nanofabrication. Optically active materials such as transition-metal dichalcogenide (TMD)…
The adsorption and dissociation of O$_{2}$ molecules at the Be(0001) surface is studied by using density-functional theory within the generalized gradient approximation and a supercell approach. The physi- and chemisorbed molecular…
Monolayer two-dimensional transitional metal dichalcogenides, such as MoS2, WS2 and WSe2, are direct band gap semiconductors with large exciton binding energy. They attract growing attentions for opto-electronic applications including solar…
Recent technical progress demonstrates the possibility of stacking together virtually any combination of atomically thin crystals of van der Waals bonded compounds to form new types of heterostructures and interfaces. As a result, there is…
The interaction of CO with the Fe3O4(001)-(rt2xrt2)R45{\deg} surface was studied using temperature programmed desorption (TPD), scanning tunneling microscopy (STM) and x-ray photoelectron spectroscopy (XPS), the latter both under ultrahigh…
Vertical integration of two-dimensional (2D) van der Waals (vdW) materials with different quantum ground states is predicted to lead to novel electronic properties that are not found in the constituent layers. Here, we present the direct…
Coupled colloidal quantum dot molecules composed of two fused CdSe/CdS core/shell sphere monomers were recently presented. Upon fusion, the potential energy landscape is changing into two quantum dots separated by a pre-tuned potential…
WSe2 p-MOSFETs with Nb-doped WS2 contacts formed using atomic layer deposition are demonstrated. The devices are fabricated using a technique that aligns the contact metallization with the Nb-doped WS2 contacts using a selective oxidation…
Condensate banking around wellbores can significantly shorten the production from gas-condensate reservoirs. Different approaches to mitigate this issue have been proposed in the literature, among which gas injection comes out with…
Molecular oxygen (O2) will be an important molecule in the search for biosignatures in terrestrial planetary atmospheres in the coming decades. In particular, O2 combined with a reducing gas is thought to be strong evidence for…
Light-emitting diodes are of importance for lighting, displays, optical interconnects, logic and sensors. Hence the development of new systems that allow improvements in their efficiency, spectral properties, compactness and integrability…
Monolayers of semiconducting transition metal dichalcogenides are two-dimensional direct-gap systems which host tightly-bound excitons with an internal degree of freedom corresponding to the valley of the constituting carriers. Strong…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
Accurately modeling gas-surface collision dynamics presents a great challenge for theory, especially in the low energy (or temperature) regime where quantum effects are important. Here, a path integral based non-equilibrium ring polymer…
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 high-dimensional potential energy surface (PES) for CO interaction with the Au(111) surface is developed using a machine-learning algorithm. Including both molecular and surface coordinates, this PES enables the simulation of the recent…
Understanding the interaction of organic molecules with TiO2 surfaces is important for a wide range of technological applications. While density functional theory (DFT) calculations can provide valuable insight about these interactions,…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
Magnetism in monolayer (ML) VSe2 has attracted broad interest in spintronics while existing reports have not reached consensus. Using element-specific X-ray magnetic circular dichroism, a magnetic transition in ML VSe2 has been demonstrated…
Role of 'O' defects in sensing pollutant with nanostructured SnO_2 is not well understood, especially at low temperatures. SnO_2 nanoparticles were grown by soft chemistry route followed by subsequent annealing treatment under specific…