Molecular dynamics simulation of nanoscale surface diffusion of heterogeneous adatoms clusters

Molecular dynamics simulation employing the embedded atom method potential is utilized to investigate nanoscale surface diffusion mechanisms of binary heterogeneous adatoms clusters at 300 K, 500 K, and 700 K. Surface diffusion of heterogeneous adatoms clusters can be vital for the binary island growth on the surface and can be useful for the formation of alloy-based thin film surface through atomic exchange process. The results of the diffusion process show that at 300 K, the diffusion of small adatoms clusters shows hopping, sliding, and shear motion; whereas for large adatoms clusters（hexamer and above）, the diffusion is negligible. At 500 K, small adatoms clusters, i.e., dimer, show almost all possible diffusion mechanisms including the atomic exchange process; however no such exchange is observed for adatoms clusters greater than dimer. At 700 K, the exchange mechanism dominates for all types of clusters, where Zr adatoms show maximum tendency and Ag adatoms show minimum or no tendency toward the exchange process. Separation and recombination of one or more adatoms are also observed at 500 K and 700 K. The Ag adatoms also occupy pop-up positions over the adatoms clusters for short intervals. At 700 K, the vacancies are also generated in the vicinity of the adatoms cluster,vacancy formation, filling, and shifting can be observed from the results.

Simple statistical model for predicting thermal atom diffusion on crystal surfaces

A simple model based on the statistics of single atoms is developed to predict the diffusion rate of thermal atoms in （or on） bulk materials without empirical parameters. Compared with vast classical molecular-dynamics simulations for predicting the self-diffusion rate of Pt, Cu, and Ar adatoms on crystal surfaces, the model is proved to be much more accurate than the Arrhenius law and the transition state theory. Applying this model, the theoretical predictions agree well with the experimental values in the presented paper about the self-diffusion of Pt （Cu） adatoms on the surfaces.

Growth and characterization of straight InAs/GaAs nanowire heterostructures on Si substrate

Vertical InAs/GaAs nanowire （NW） heterostructures with a straight InAs segment have been successfully fabricated on Si （111） substrate by using AlGaAs/GaAs buffer layers coupled with a composition grading InGaAs segment. Both the GaAs and InAs segments are not limited by the misfit strain induced critical diameter. The low growth rate of InAs NWs is attributed to the AlGaAs/GaAs buffer layers which dramatically decrease the adatom diffusion contribution to the InAs NW growth. The crystal structure of InAs NW can be tuned from zincblende to wurtzite by controlling its diameter as well as the length of GaAs NWs. This work helps to open up a road for the integration of high-quality III-V NW heterostructures with Si.

Self-formation of hexagonal nanotemplates for growth of pyramidal quantum dots by metalorganic vapor phase epitaxy on patterned substrates

We demonstrate the self-formation of hexagonal nanotemplates on GaAs （111）B substrates patterned with arrays of inverted tetrahedral pyramids during metal-organic vapor phase epitaxy and its role in producing high-symmetry, site-controlled quantum dots （QDs）. By combining atomic force microscopy measurements on progressively thicker GaAs epitaxial layers with kinetic Monte Carlo growth simulations, we demonstrate self-maintained symmetry elevation of the QD formation sites from three-fold to six-fold symmetry. This symmetry elevation stems from adatom fluxes directed towards the high-curvature sites of the template, resulting in the formation of a fully three-dimensional hexagonal template after the deposition of relatively thin GaAs layers. We identified the growth conditions for consistently achieving a hexagonal pyramid bottom, which are useful for producing high-symmetry QDs for efficient generation of entangled photons.