Related papers: A model for atomic precision p-type doping with di…
The adsorption of single atoms on pristine and defected hexagonal boron nitride (h-BN) was systematically investigated using density functional theory. Elements from the first three rows of the periodic table, together with selected…
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures for electrocatalytic…
Black silicon (BSi) is a synthetic nanomaterial with high aspect ratio nano protrusions inducing several interesting properties such as a very large absorptivity of incident radiation. We have recently shown that heavily doping the BSi in…
Boron doped diamond is extensively studied for its use in tribological and electrochemical applications due to its remarkable physical and chemical properties. However, ambient conditions play a major role to its macroscopically observed…
Two-dimensional (2D) structures of boron atoms so called borophene, have recently attracted remarkable attention. In a latest exciting experimental study, a hydrogenated borophene structure was realized. Motivated by this success, we…
The urgent need to mitigate rising atmospheric CO2 levels motivates the search for stable, efficient, and tunable adsorbent materials. In this study, we employ first-principles density functional theory to investigate the adsorption of CO2…
Density functional theory (DFT) studies of weakly interacting complexes have recently focused on the importance of van der Waals dispersion forces whereas, the role of exchange has received far less attention. Here, by exploiting the subtle…
Motivated by recent transport experiments and proposed atomic-scale semiconductor devices, we present measurements that extend the reach of scanned-probe methods to discern the properties of individual dopants tens of nanometers below the…
Hydrogen is a promising element for applications in new energy sources like fuel cells. One key issue for such applications is storing hydrogen. And, to improve storage capacity, understanding the interaction mechanism between hydrogen and…
In this work, we have studied the hydrogen adsorption-desorption properties and storage capacities of Li functionalized [2,2,2]paracyclophane (PCP222) using dispersion-corrected density functional theory and molecular dynamic simulation.…
In this work, we studied the adsorption behavior of deposited Si atoms along with their diffusion and other dynamic processes on a Pb monolayer-covered Si(111) surface from 125-230 K using a variable-temperature scanning tunneling…
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage…
Due to the presence of strong static correlation effects and noncovalent interactions, accurate prediction of the electronic and hydrogen storage properties of Li-adsorbed acenes with n linearly fused benzene rings (n = 3 - 8) has been very…
The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H$_2$ molecule and the diffusion of atomic H into the bulk. In order to have fast absorption kinetics both activated…
We present a novel experimental protocol using Cathodoluminescence measurements as a function of the electron incident energy to study both exciton diffusion in a directional way and surface exciton recombination. Our approach overcomes the…
We examine the effect of boron doping in superconducting forms of amorphous carbon. By judiciously optimizing boron substitutional sites in simulated amorphous carbon we predict a superconducting transition temperature near 37 K at 14 %…
The adsorption of AlCl$_{3}$ on Si(100) and the effect of annealing the AlCl$_{3}$-dosed substrate was studied to reveal key surface processes for the development of atomic-precision acceptor-doping techniques. This investigation was…
This paper presents a DFT study for phosphine adsorption on a Si(001)-2$\times$1 surface covered by a chlorine monolayer, including adsorption on local defects, i.e. mono- and bivacancies in the adsorbate layer (Cl, Cl$_2$), and combined…
Structural and electronic properties of silicene adsorbed by five kinds of transition metal atoms (Cu, Ag, Au, Pt, and Ir) are systematically studied by using first-principles calculations. We find that such adsorption can induce a band gap…
The role of doping in tailoring thermal transport in semiconductors is critical for efficient thermal management in electronic devices. While the effects of doping have been extensively studied to tune electrical properties, its impact on…