相关论文: Single Layer PbI2 : Hydrogenation-driven Reconstru…
Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multi-layered PbI 2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum.…
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…
In this study, we systematically investigated the structural, mechanical, electronic and optical properties of Sn2Bi monolayer, a sheet experimentally synthesized recently [PRL, 121, 126801 (2018)] which has been hydrogenated (Sn2BiH2) to…
Van der Waals heterostructures of 2D layered materials have gained much attention due to their flexible electronic properties, which make them promising candidates for energy, sensing, catalytic, and biomedical applications. Lead iodide…
By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different…
To explore new constituents in two-dimensional materials and to combine their best in van der Waals heterostructures, are in great demand as being unique platform to discover new physical phenomena and to design novel functionalities in…
Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next generation electronics such as…
The atomic structures of clean and hydrogen-adsorbed Pd(001) are investigated by low energy electron diffraction (LEED) I/V analysis. Clean Pd(001) shows little surface relaxation in sharp contrast to previous reports. Adsorbing 1 monolayer…
We report the chemical reaction of single-layer graphene with hydrogen atoms, generated in situ by electron-induced dissociation of hydrogen silsesquioxane (HSQ). Hydrogenation, forming sp3 C-H functionality on the basal plane of graphene,…
Structural defects in the molybdenum disulfide (MoS2) monolayer are widely known for strongly altering its properties. Therefore, a deep understanding of these structural defects and how they affect MoS2 electronic properties is of…
The relaxed geometries and electronic properties of the hydrogenated phases of the Si(111)-7$\times$7 surface are studied using first-principles molecular dynamics. A monohydride phase, with one H per dangling bond adsorbed on the bare…
Single layer Pb on top of (111) surfaces of group IV semiconductors hosts charge density wave and superconductivity depending on the coverage and on the substrate. These systems are normally considered to be experimental realizations of…
The morphology and electronic structure of pentacene (Pn) deposited on Cu(111) was studied using scanning tunneling microscopy (STM) and spectroscopy (STS). Deposition of a multilayer followed by annealing to reduce coverage to a monolayer…
Titanium borates show promissing hydrogen storage characteristics. Structural relaxation around individual hydrogen atoms and the binding energies are studied by means of the density functional theory methods for a number of hydrogenated…
Recent studies on graphene hydrogenation processes showed that hydrogenation occurs via island growing domains, however how the substrate can affect the hydrogenation dynamics and/or pattern formation has not been yet properly investigated.…
Magnesium hydroxide (Mg(OH)2) has a layered brucite-like structure in its bulk form and was recently isolated as a new member of 2D monolayer materials. We investigated the electronic and optical properties of monolayer crystals of Mg(OH)2…
We found that a surface state induced by hydrogenation on the surface of SrTiO$_{3}$(001) (STO) did not obey the rigid band model, which was confirmed by in situ electrical resistivity measurements in ultrahigh vacuum. With exposure of…
We have investigated the effects of number of layers on the structural, vibrational, electronic and optical properties of $\alpha$-PbO using first principles calculations. Our theoretical calculations have shown that four Raman active modes…
Two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility, tunable electronic and mechanical properties from a large number of allotropic materials. The…
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…