Related papers: Effect of strain on surface diffusion in semicondu…

First-principles calculations are used to calculate the strain dependencies of the binding and diffusion-activation energies for Ge adatoms on both Si(001) and Ge(001) surfaces. Our calculations reveal that the binding and activation…

We investigate the effect of surface reconstruction and strain on diffusion of adsorbed Ge atoms on Ge$(111)\textrm{-}5\times5$ and Ge$(111)\textrm{-}7\times7$ surfaces by means of first principles calculations. Stable adsorption sites,…

We use atomistic simulations with an empirical potential (EAM) to study the elastic effects of heteroepitaxial islands on adatom diffusion. We measure the diffusion barrier on pure stressed substrate and near a misfit island, as well as the…

First-principles density functional theory (DFT) calculations were used to study the effects of elastic strains on the binding and diffusion activation energies of Au adatom and CeO2 admolecule on Au (001), Ce-terminated CeO2 (001), MgO…

Si/Ge heteroepitaxial dots under tensile strain are grown on nanostructured Ge substrates produced by high-temperature flash heating exploiting the spontaneous faceting of the Ge(001) surface close to the onset of surface melting. A very…

Heteroepitaxy conventionally relies on rigid crystalline substrates, implicitly assuming that lattice and thermal mismatch must be accommodated within the epitaxial layer, leading to residual strain and defects that worsen with increasing…

First-principles total-energy calculations of the H/Si(001)-2x1 surfaces reveals a dual diffusion process for the Si adatoms: single along the dimer row while pairing up across the row. The calculated diffusion barrier along the dimer row…

Poor quality interfaces between metal and graphene cause non-linearity and impair the carrier mobility in graphene devices. Here, we use aberration corrected scanning transmission electron microscopy to observe hexagonally close-packed Ti…

The equilibrium shapes of InAs quantum dots (i.e., dislocation-free, strained islands with sizes >= 10,000 atoms) grown on a GaAs (001) substrate are studied using a hybrid approach which combines density functional theory (DFT)…

We demonstrate how first-principles calculations using density-functional theory (DFT) can be applied to gain insight into the molecular processes that rule the physics of materials processing. Specifically, we study the molecular beam…

Smooth interfaces and surfaces are beneficial for most (opto)electronic devices based on thin films and their heterostructures. For example, smoother interfaces in (010) beta-Ga2O3/(AlxGa1-x)2O3 heterostructures, whose roughness is ruled by…

The surface orientation can have profound effects on the atomic-scale processes of crystal growth, and is essential to such technologies as GaN-based light-emitting diodes and high-power electronics. We investigate the dependence of…

The early stages of epitaxial graphene layer growth on the Si-terminated 6H-SiC(0001) are investigated by Auger electron spectroscopy (AES) and depolarized Raman spectroscopy. The selection of the depolarized component of the scattered…

We present a detailed x-ray diffraction study of the strain in InAs/GaSb superlattices grown by molecular beam epitaxy. The superlattices were grown with either InSb or GaAs interfaces. We show that the superlattice morphology, either…

Using density-functional theory with the local-density approximation and the generalized gradient approximation we compute the energy barriers for surface diffusion for Ag on Pt(111), Ag on one monolayer of Ag on Pt(111), and Ag on Ag(111).…

Si1-xGex/Si1-yGey/Si(100) heterostructures grown by Molecular Beam Epitaxy (MBE) were used in order to study B surface segregation during growth and B lattice diffusion. Ge concentration and stress effects were separated. Analysis of B…

We have studied initial growth of Sn atoms on Ge(001) surfaces at room temperature and 80 K by scanning tunneling microscopy. For Sn deposition onto the Ge(001) substrate at room temperature, the Sn atoms form two kinds of one-dimensional…

We introduce an off-lattice model with continuous particle distances and pair-potential interactions which allows for the efficient simulation of strained heteroepitaxial growth by means of kinetic Monte Carlo (KMC) simulations. We discuss…

We analyze the shape and position of heteroepitaxial InAs islands on the top face of cylindrical GaAs(111)A nanopillars experimentally and theoretically. Catalyst-free molecular beam epitaxial growth of InAs at low temperatures on GaAs…

The surface segregation of indium atoms in InGaAs is investigated using first-principles calculations based on density functional theory. Through the calculation of segregation energies for (100), (110), and (111) surfaces of GaAs we…