ITR: Modelling and Simulations of Quantum Phenomena in Semiconductor Structures of Reduced Dimensions

Georgia Tech Research Corporation, Atlanta GA

Investigators

Abstract

This award is made under the Information Technology Research initiative. The Division of Materials Research funds this award with cofunding from the Chemistry Division. A collaboration involving Georgia Tech, Clark Atlanta, and Cornell Universities will carry out a comprehensive investigation of the structural and electronic properties of one-dimensional nanowires. State-of-the-art atomistic simulation and electronic-structure methods will be used, including density functional theory, ab initio molecular dynamics simulations, quantum Monte Carlo methods, and many-body perturbation theory. These methods are complementary; each focuses on different aspects of nanowire quantum properties. The goal of the study is to understand the determining factors in growth processes and the effect of dimensionality and size on various physical properties, and to explore possible novel phenomena exhibited in these systems. This study of nanowires is enabled by information technology and impacts information technology in two ways. First new algorithms and parallelization schemes will be developed to properly handle the geometry of these systems and to increase computational efficiency. Second, the influence of theoretical and computational work on fundamental experimental research may provide the foundation for future information technologies. Educational and outreach activities will introduce young students, especially minority students in Atlanta, to forefront scientific research using information technology. Other activities include a special monthly seminar series on applications of information technology, a new course on computational approaches to scientific and engineering problems, and scientific workshops to train new users to use codes developed in the course of the research. %%% This award is made under the Information Technology Research initiative. The Division of Materials Research funds this award with cofunding from the Chemistry Division. A collaboration involving Georgia Tech, Clark Atlanta, and Cornell Universities will carry out a comprehensive investigation of physical properties and growth processes of one-dimensional nanowires. State-of-the-art computational condensed matter and materials physics methods will be used. The goal of this study is to understand the determining factors in the growth process and the effect of low dimensionality and size on various physical properties, and to explore possible novel phenomena exhibited in these systems. Nanowires are one-dimensional nanometer scale atomic structures. They can be at once, functional devices and the wires that access them. Controlled doping and assembly of freestanding single-crystal semiconductor nanowires has been achieved within the last few years. Prototype structures have already been constructed that function as nanoscale devices, such as light-emitting diodes, bipolar transistors, logic gates, photodetectors, and biological and chemical sensors. This study of nanowires is enabled by information technology and impacts information technology in two ways. First new algorithms and computational techniques will be developed. Second through information technology enabled or catalyzed fundamental scientific advances that may provide the foundation for future information technologies. Educational and outreach activities will introduce young students, especially minority students in Atlanta, to forefront scientific research using information technology. Other activities include a special monthly seminar series on applications of information technology, a new course on computational approaches to scientific and engineering problems, and scientific workshops to train new users to use codes developed in the course of the research. ***