ACS South Jersey Local Section Meeting

October 2020 ZOOM Meeting

Speaker:  Erik P Hoy, PhD

Title: Studying Charge Transport in Nanoscale Devices with Undergraduates

Since the 1970s, the question of how to construct nanoscale electronic devices such as switches, resisters, and transistors using only a single molecule has attracted significant experimental and theoretical interest. Compared to traditional electronic components, these devices offer both additional miniaturization potential and unique charge transport properties. This area of research is an exciting one for undergraduates offering them the ability to design their own novel nanoscale devices. Designing effective devices, however, requires an accurate theoretical description of charge transport. The current standard approach for studying single molecule charge transport problems is the non-equilibrium Green’s function formalism (NEGF). While this formalism is in principle highly effective, its current implementations have notable issues with consistently matching and predicting experimental results.  The software packages are typically complex and designed with graduate students in mind and as such lack an intuitive graphic user interface limiting their accessibility to undergraduate researchers. To address these issues, we have developed a new methodology that integrates novel quantum chemistry methods with the NEGF formalism greatly improving its accuracy. To make this approach undergraduate friendly, we implemented it into a series of graphical worksheets. These provide an intuitive graphical interface that allows undergraduates to easily run charge transport calculations. This opens up whole new areas of nanoscale research typically considered too difficult for undergraduates.

Dr. Erik P Hoy is a third year Assistant Professor of Chemistry and Biochemistry at Rowan University. He earned his Ph.D. from The University of Chicago in 2015 and his bachelor’s degree from Tennessee Technological University in 2010. For his dissertation, he developed improved matrix decompositions to reduce the cost of quantum chemistry calculations. His research at Rowan focuses on the application of quantum chemistry methods to study organic materials, small molecule pharmaceuticals, and single molecule nanodevices. In addition to performing conventional wavefunction and density theory calculations for these systems, he develops novel charge transport formalisms that combine Green’s functions with novel classes of electronic structure techniques such as 2-electron reduced density matrix (2-RDM) methods. These formalisms provide an improved description of electron-electron interactions in the context of charge transport. Other interests include studying small molecule and organic reaction pathways using high accuracy electronic structure and molecular dynamics techniques.