Related papers: Gas adsorption effects on electronic and magnetic …
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 behaviour of hazardous gas molecules, namely nitrogen dioxide (NO$_2$) and ammonia (NH$_3$), on phosphorene nanosheet (PNS) was explored by means of ab initio technique. To improve the structural solidity of pristine PNS, we…
We systematically investigate the magnetic and electronic properties of graphene adsorbed with diluted 3d-transition and noble metal atoms using first principles calculation methods. We find that most transition metal atoms (i.e. Sc, Ti, V,…
Thermoelectric materials, which can convert waste heat to electricity or be utilized as solid-state coolers, hold promise for sustainable energy applications. However, optimizing thermoelectric performance remains a significant challenge…
Epitaxial graphene on SiC(0001) suffers from strong intrinsic n-type doping. We demonstrate that the excess negative charge can be fully compensated by non-covalently functionalizing graphene with the strong electron acceptor…
C$_3$N is a recently discovered 2D layered material structurally similar to graphene, which has demonstrated immense prospect for future nanoelectronics. In this work, we have designed and investigated the operation and performance of a…
We investigate molecular adsorption doping by electron withdrawing NO2 and electron donating NH3 on epitaxial graphene grown on C-face SiC substrates. Amperometric measurements show conductance changes upon introduction of molecular…
In this study we investigated the sorption ability of Ge20Se80 thin films applied as active layers of quartz crystal microbalance (QCM) for NO2 gas sensing. To identify the chalcogenide system appropriate for gas sensing, we provided data…
Using ab initio calculations, we study the electronic and structural properties of vacancies and hydrogen adsorbates on trilayer graphene. Those defects are found to share similar low-energy electronic features, since they both remove a pz…
Boron monolayers, also known as borophene, have recently attracted interest due to their electronic properties, e.g. the facility to form various allotropes with interesting properties. In this work, we investigate the adsorption process of…
The Hall resistance obtained in liquid gated Hall effect measurement of graphene demonstrates a higher sensitivity than the sheet resistance and the gate-source current for L-histidine of different concentrations in the pM range. This…
The structural, electronic, and magnetic properties of 3$d$ transition metal (TM) atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) adsorbed germanene are addressed using density functional theory. Based on the adsorption energy, TM atoms…
First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their energetics, charge transfer, and magnetic moment are…
In this letter we report on transport measurements of epitaxial graphene on SiC(0001) with oxygen adsorption. In a $50\times 50 \mu\mathrm{m^2}$ size Hall bar we observe the half-integer quantum Hall effect with a transverse resistance…
Graphene-based sensors are exceptionally sensitive with high carrier mobility and low intrinsic noise, and have been intensively investigated in the past decade. The detection of individual gas molecules has been reported, albeit the…
In this study, we employ a computational chemistry-based modeling approach to investigate the adsorption mechanisms of CH$_4$ and CO$_2$ on monolayer GPNL, with a specific focus on their effects on optical adsorption and electrical…
Using periodic DFT, we examined the adsorption of NO2, NH3, and O3 on the h-BN side of a graphene/h-BN heterostructure designed as a model gas sensor material. The h-BN overlayer serves both as an active adsorption surface and as protection…
Electronic properties of graphene quantum dots (GQDs) constitute a subject of intense scientific interest. Being smaller than 20 nm, GQDs contain confined excitons in all dimensions simultaneously. GQDs feature a non-zero band gap and…
We have studied the electronic and magnetic properties of graphene and their modification due to the adsorption of water and other gas molecules. Water and gas molecules adsorbed on nanoscale graphene were found to play the role of defects…
Density functional theory calculations have been carried out to investigate single-layer phosphorene functionalized with two kinds of organic molecules, i.e. an electrophilic molecule tetracyano-p-quinodimethane (TCNQ) as electron acceptor…