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Device Modeling from Atomistic First Principles in Nanotechnology (1hr)

The research of my group mostly concentrates in two main areas: electronic transport theory in mesoscopic and nanoscopic systems and materials physics of nanotechnology. In nanoelectronics research, our work has concentrated on the development of theoretical formalisms and associated computational tools, as well as their applications to nanoscale electronic devices. By combining the Keldysh nonequilibrium Green's function formalism (NEGF) with denisty functional type self-consistent field theory (DFT), our work is aimed at analyzing and predicting nonequilibrium quantum transport properties of nanostructures from atomic first principles. Specific systems we are working on include molecular electronics magnetic tunnel junctions and spintronics, semiconductor field effect devices and solar cells, carbon nanoelectronics, single electron devices and quantum dots, nanowires and nanowire biosensors, interconnects, as well as strongly correlated phenomena in quantum transport.


The basic questions we ask are like: from atomic first principles, how to predict electric current flowing through a molecule connected to the outside world by metallic electrodes? how to predict spin injection from magnetic metal to semiconductors? how to find the best operational principle of nanoscale field effect transistors? what physics is behind these principles? how to predict the time dependent response of quantum circuit? how to understand strongly interacting electrons and their implications to quantum transport? etc. These and many other questions are challenging problems of modern condensed matter theory.

On the technical side, we continue to move forward the development of first principles methods for accurate predictions of nanoelectronic device characteristics including all the important and relevant microscopic physics. For more details of these fundamental developments, please click here. In materials physics, we use both classical and quantum molecular dynamics and the kinetic Monte Carlo methods to study problems associated with bulk, surface, and interfaces of solid state electronic systems. Recently we have focused more on materials properties of nanoelectronic devices under external bias and gate potentials.

The questions we ask are: how to compute mechanical structure of a nanosystem under external fields and during the flow of current? how to predict current-triggered mechanical phenomena? how to understand correlations of mechanical structural change and electrical transport response? how to predict electron-phonon effects and heat generation during the flow of current? etc… These problems are at the heart of the physics that govern properties of nanometer electro-mechanical systems.   


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