Project title: Atomistic simulation of thin film deposition

Thin solid films are important in many advanced modern technological areas such as hard coating, tribology and electronics/optoelectronics. Thin film deposition utilizes a variety of techniques and forms an increasingly important area. In particular, thin films composed of covalently bonded structures are being actively studied using various chemical-vapor-deposition (CVD) techniques. Since significant chemical reactions are frequently involved, the deposition processes are difficult to understand with only conventional thermodynamic approaches. Atomistic level simulation using quantum-mechanical theories appears indispensable.

In this proposed research, the kinetic and dynamic behavior of various chemical species such as boron, carbon and nitrogen hydrides deposited on a range of solid surfaces will be studied with some inputs from ab initio calculations. The theoretical approach could complement experimental observations by predicting reaction pathways, how the molecular orientation will affect reactivity with the surface, and t he influence of surface features (steps, defects) on dynamics and reactivity. The relevant potential energy surface features will be determined through ab initio calculations, which are performed as needed during the simulation. The simulations are expected to provide valuable information to experimentalists for achieving desired high-tech thin films.

Supervisor: Prof R Q Zhang (aprqz@cityu.edu.hk)

Suitable for: M.Phil. or Ph.D.