Modeling Surface Structures and Dynamics of Diamond Grown Through Chemical Vapor Deposition

Diamond possesses extraordinary material properties, a result that has given rise to a broad range of scientific and technological applications. Diamond produced by low-pressure microwave plasma (MP) chemical vapor deposition (CVD) is the most promising technology for producing low-cost and high-quality large diamond. The ability to tailor the quality of diamond being synthesized for a target application requires the understanding of the underlying growth mechanisms. In this work, the principal chemical mechanisms relevant to the growth of diamond from gaseous hydrogen and hydrocarbon species are investigated. The structure, composition and dynamics of the growing surface are simulated using density functional theory. The findings of this work open an avenue for a theoretical study of the reaction kinetics of the growth process using ab initio methods to better understand the molecular dynamics and surface chemistry that underpin preferential orientations in diamond.