Physics Commons^™

A First-Principles Computational Study Of Structural And Elastic Properties Of Zno, Jeevake Attapattu, Changfeng Chen

McNair Poster Presentations

The purpose of this study is to determine structural and mechanical properties of zinc oxide (ZnO) using first-principles computational methods. ZnO is a semiconductor widely used in many electronic and optical applications. ZnO is also economically and environmentally desirable – first, both the constituent elements are abundant on Earth and therefore inexpensive for large-scale applications; second, it is non- toxic. The most significant contribution of this study is the simulations of the high-pressure phases. These high-pressure simulations are important because the rock salt phase of ZnO obtained at high pressure can be recovered at ambient pressure, and this new structural …