相关论文: Enhancement of CO detection in Al doped graphene

Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density functional theory in order to clarify if O2 can change the possibility of using doped graphene for gas sensors,…

Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption…

CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…

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…

Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…

Graphene, a one-atom thick zero gap semiconductor [1, 2], has been attracting an increasing interest due to its remarkable physical properties ranging from an electron spectrum resembling relativistic dynamics [3-12] to ballistic transport…

Defect is no longer deemed an adverse aspect of graphene. Contrarily, it can pave ways of extending applicability of graphene. Here, we discuss the effects of three types of defects on graphene: carbon deficiency, adatom (single Fe) dopant…

The design and production of novel 2-dimensional materials has seen great progress in the last decade, prompting further exploration of the chemistry of such materials. Doping and hydrogenating graphene is an experimentally realised method…

A promising material for hydrogen storage at room temperature-Al doped graphene was proposed theoretically by using density functional theory calculation. Hydrogen storage capacity of 5.13 wt% was predicted at T = 300 K and P = 0.1 Gpa with…

We studied theoretically the effect of a low concentration of adsorbed polar molecules on the optical conductivity of graphene, within the Kubo linear response approximation. Our analysis is based on a continuum model approximation that…

Inspired by a recent experimental and theoretical study [Yang et al., 2017], wherein protrusions in graphene have been proposed as an effective strategy to enhance the performance of sodium ion batteries, a comprehensive study of the…

We have theoretically investigated the electronic and magnetic properties of graphene whose zigzag edges are oxidized. The alteration of these properties by adsorption of $\mathrm{H_{2}O}$ and $\mathrm{NH_3}$ molecules have been considered.…

The interband and intraband conductivities of doped graphene were theoretically investigated beyond the linear response. The new dependences of induced currents on frequency and amplitude of external electric field, the graphene temperature…

While doping and defects are often considered detrimental to material performance, at the nanoscale, modifications are needed to create novel properties beneficial for device applications. In this work, we focus on optimizing graphene as a…

Many recent calculations have been performed to study a Co atom adsorbed on graphene, with significantly varying results on the nature of the bonding. We use auxiliary-field quantum Monte Carlo (AFQMC) and a size-correction embedding scheme…

We present a theory to study gas molecules adsorption on armchair graphene nanoribbons (AGNRs) by applying the results of \emph{ab} \emph{initio} calculations to the single-band tight-binding approximation. In addition, the effect of edge…

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…

Man-made artificial graphene has attracted significant attention in the past few years due to the possibilities to construct designer Dirac fermions with unexpected topological properties and applications in nanoelectronics. Here we use 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…

The ultimate aspiration of any detection method is to achieve such a level of sensitivity that individual quanta of a measured value can be resolved. In the case of chemical sensors, the quantum is one atom or molecule. Such resolution has…