Physics & Engineering Physics Colloquium

Guest Speaker: Dan Wines, FCRH’ 2017, will present, “Accurate Simulations of 2D Materials for Next Generation Devices and Applications”.

Since the synthesis and exploration of graphene, a strong focus has been placed on the investigation of other new 2D materials. These structures exhibit interesting electronic, optical, magnetic and transport properties different from their bulk counterparts and can have various applications in energy storage, hydrogen production and optoelectronic devices. These various properties can also be tuned by alloying, functionalization and creating heterostructures. As computational physicists, our main goal is to predict the properties of new materials, engineer these materials for desired applications, and work closely with experimentalists to explain the underlying physical phenomena they are observing and guide their future work. To do this, we employ quantum mechanical methodologies such as density functional theory (DFT) and cluster expansion to solve the many-body Schrödinger equation approximately for the electronic structure of a given material or alloy. Specifically, we examine the effects of H, O and F functionalization on the electronic properties of 2D Tellurene and study the electronic properties of 2D Al1-xGaxN, B1-xAlxN and Ga1-xInxN alloys.