Abstract

Diamond-like carbon (DLC) films are composed of carbon bonds with different hybridizations, including sp2, sp3 and even sp1. Understanding the atomic bonding structure is essential to understanding the properties and optimizing the process parameters of the films. Because of the limited analytical tools for characterizing the atomic bonding structure in amorphous materials, computational research at the atomistic scale could provide significant insight into the structure–property relationships in diamond-like carbon films and has been applied to understanding the various phenomena occurring during DLC film growth. The contributions of the atomistic simulations and electronic structure calculations pertain mainly to three important issues: (i) the sp3 bond formation and stress generation mechanisms, (ii) the stress reduction mechanism by metal incorporation, and (iii) the impact angle-dependent surface smoothening/roughening mechanisms.