MSE Masters Thesis Presentation of Ze Niu

10:00 am on Monday, September 9, 2019
12:00 pm on Monday, September 9, 2019
8 Saint Mary's Street, Room 717
TITLE: Atomistic modelling of semiconductor supercells using the empirical pseudopotential method

ABSTRACT: Semiconductor superlattices and alloys based on III-V semiconductors have important applications in the design of optoelectronic devices in particular photodetectors. Understanding the electronic properties of such system is critical to be able to properly design and optimize the performance of such devices. Atomistic modelling is the most suitable approach to understand the microscopic properties of these systems.

While density functional theory (DFT) is the approach of choice for many studies, it cannot be applied to systems comprised of a large number of atoms. The goal of this thesis is to explore the possibility of applying the empirical pseudopotential method associate with hybrid pseudopotential method to compute the electronic structure and optical properties of GaxAl1-xAs alloy. The proposed work will address first the derivation of portable continuous screened atomic pseudopotentials for the constituent atoms. These will be validated using calculation on small systems. Subsequently, the atomic pseudopotential will be used to study GaxAl1-xAs alloy with different microstructure.

COMMITTEE: Advisor: Professor Enrico Bellotti, MSE/ECE; Professor Sahar Sharifzadeh, MSE/ECE