Guest Seminar - Electronic-Structure Methods for Nanomaterials and Interfaces - Dr. Tamar Goldzak

Abstract

First-principles electronic-structure methods play a central role in understanding and designing functional materials at the atomic scale. In this seminar, I will present recent work from our group on computational approaches for predicting structural, electronic, and optical properties of nanomaterials and material interfaces.

I will first discuss how density functional theory (DFT) can provide microscopic insight into the structure and electronic properties of complex nanoscale systems and enable predictive modeling of technologically relevant materials. As examples, I will present computational studies of MXenes with various surface termination groups, including iodine - a termination not previously explored - and investigations of halide-perovskite (HaP)/MXene interfaces aimed at understanding how surface chemistry controls interfacial properties. I will also discuss the prediction of optical properties in colloidal quantum dots and defects in hexagonal boron nitride (h-BN), examining how nanocrystal surfaces and defect structures shape excited-state manifolds and spectroscopic signatures.

In the final part of the talk, I will present recent developments in correlated wavefunction approaches for periodic systems, including low-scaling MP2 methods capable of accurately describing structural properties of solids and adsorption energies at surfaces.

Together, these studies highlight how predictive electronic-structure simulations can provide fundamental insight into nanoscale materials and guide the design of next-generation materials for energy, quantum, and optoelectronic applications.