Atomic-scale three-dimensional kinetic Monte Carlo simulation of organometallic vapor-phase epitaxy of ordered films - art. no. 165411

We present an atomistic three-dimensional method for simulating growth of o rdered films during organometallic vapor-phase epitaxy (OMVPE). Epitaxial f ilm evolution during growth is studied under typical OMVPE reactor conditio ns by using a kinetic Monte Carlo technique that incorporates important sur face chemical reactions occurring in the reactor. The reactor model consist s of a temperature-dependent deposition reaction and a surface etching reac tion that depends on the local atomic environment. As a representative orde red film, we study the evolution of an AB film on a CsCl lattice. The growt h of the epitaxial film is simulated on homoepitaxial, elemental, and disor dered substrates with (011) and (001) orientations. Under typical OMVPE con ditions, single-crystal homoepitaxial films are observed on homoepitaxial s ubstrates. On elemental and disordered substrate, the film morphology showe d domains of opposite orientations separated by antiphase boundaries. In al l cases, the growth rate shows an Arrhenius dependence on temperature. Film quality as characterized by the short-range order decreases with increasin g temperature. Surface roughness of the epitaxial films corresponds to a st aggered surface consisting of a few (2-3) monolayers.