The research objective of this Faculty Early Career Development (CAREER) Program award is to use quantum mechanical simulations to engineer thin film materials via strain. The Division of Civil, Mechanical and Manufacturing Innovation and the Division of Materials Research contribute funds to this award that has a specific focus on few-layer systems, which are materials that range in thickness from the nanoscale to a single atomic layer. Few-layer systems often exhibit exotic properties due to their low dimensionality and high surface-to-volume ratios, including both mechanical and electronic behavior. A successful execution of this program could allow for the discovery of novel mechanical, electrical, and electromechanical devices. Density functional theory (DFT) will be used to characterize the intrinsic mechanical behavior, including the ideal failure mechanisms, ultimate strength, elastic moduli, and phonon spectrum of the experimentally known few-layer systems. The electronic properties, including the energy bands, transport properties, and optical properties will be computed as a function of complex strain states. Additionally, more sophisticated electronic structure techniques such as the dynamical mean-field theory will be employed when DFT calculations are insufficient. Finally, the effect of chemical surface perturbations on the mechanical behavior and electronic response will be explored.
A broad outreach program has been planned to make our research accessible to groups across the age, gender, educational, and ethnic spectrum. Graduate and undergraduate students will be trained with a broad skill set ranging from programming to quantum mechanics to engineering. Introductory talks on this research have been planned for both high school audiences in addition to various undergraduate student societies. Finally, middle school students from low-income, underrepresented groups will be brought onto campus to convey the importance of going to college and to expose them to science in a hands-on manner.
