Can we design transistors one atom at a time?

Feliciano Giustino, UTexas Austin

Abstract:
One of the most fundamental properties of semiconductors is their ability to support electric currents in the presence of electric and magnetic fields. These properties are described by transport coefficients such as drift and Hall electron and hole mobilities. During the past decade, there has been considerable progress in calculations of these coefficients at the level of individual atoms, by leveraging quantum mechanics and the Boltzmann transport equation. The reliability, accuracy, and reproducibility of these calculations keep improving at a fast pace, and we are now at a point where state-of-the-art methods and high-performance computing software carry (nearly) predictive power, meaning that we can compute the carrier mobility of a new semiconductor before this material even exists. In this discussion, I will review the formalism underlying the ab initio Boltzmann transport equation, and outline the key approximations and the computational challenges of this approach. I will describe the Boltzmann transport solver of the software package EPW that we develop, and review some of its history and the ups and downs of scientific software development. To illustrate the methodology, I will mention recent work on the design of high-performance two-dimensional materials for next-generation nanoscale electronics. If time permits, I will cover a few additional aspects of materials discovery and design at the atomic scale.

Bio:
Feliciano Giustino is Professor of Physics at the University of Texas, Austin, and holds the W. A. "Tex" Moncrief, Jr. Chair in Quantum Materials Engineering. He earned his Ph.D. in Physics at the Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland, and held a post-doctoral appointment at the University of California, Berkeley. Prior to joining the University of Texas, he spent over a decade at the University of Oxford as Professor of Materials Science, and one year at Cornell University as the Mary Shepard B. Upson Visiting Professor in Engineering. He is the recipient of a Leverhulme Research Leadership Award, a Moncrief Grand Challenge Award, a Fellow of the American Physical Society, and a Clarivate Analytics Highly Cited Researcher. He serves on the Executive Editorial Board of JPhys Materials and is an Associate Editor of Journal of Computational Electronics. He specializes in electronic structure theory, high-performance computing, and the quantum design of advanced materials at the atomic scale. He is author of 180 scientific publications and one book on density-functional theory published by Oxford University Press. He initiated the open-source software project EPW, which is regularly used by research groups around the world.

#modeling #simulation #ml #ai #electronics #semiconductor #semiconductors #transistor #electromaganetism #materialsscience #hpc #highperformancecomputing