Unraveling Exciton Dynamics in Van der Waals Heterostructures for Optoelectronic and Photonic Applications
Abstract
The objectives of the project are three-fold: (1) Develop an accurate, efficient and robust computational framework to unravel exciton dynamics in two-dimensional van der Waals (vdW) heterostructures. (2) Tackle fundamental scientific questions essential to optoelectronic and photonic applications of vdW heterostructures. (3) Provide critical insights and materials design strategies to discover vdW heterostructures for novel optoelectronic and photonic applications relevant to DoD mission. More specifically, the PI proposes to develop a powerful, unique, and general first-principles framework that combines linear response time-dependent density functional theory with nonadiabatic molecular dynamics. The proposed first-principle method can compute excitation energies, ionic forces and non-adiabatic couplings rigorously for extended systems, which sets it apart from other methods. Based on first-principles calculations, the project will tackle following questions: (i) How do strong electron-electron interactions and excitonic effects affect charge and energy transfer processes in vdW heterostructures? (ii) How is momentum mismatch circumvented in twisted vdW heterostructures enabling ultrafast charge and energy transfer? (3) How can one control charge and energy transfer in vdW heterostructures? (iv) How can one tune the properties of moirŽ excitons in twisted vdW heterostructures? By answering these questions, we will gain crucial insights into the design of vdW heterostructures for novel optoelectronic and photonic applications. The project is ambitious, but if successful, it could lead to breakthroughs that lay the foundation for critical technologies (e.g., photovoltaics, photodetectors, lightemitting diodes, field-effect transistors, plasmonics, lasers, quantum information) relevant to DoD mission. The project will have important impacts on the education and training of students at California State University Northridge (CSUN). Designated as both a Minority-Serving Institution and Hispanic-Serving Institution, CSUN is one of the largest universities in the US and serves diverse student population in southern California. The PI will recruit students from underrepresented groups and involve them in the proposed research project. In addition, the PI will develop a graduate level course on ÒElectronic Structure Calculations for MaterialsÓ that will be integrated to the curriculum in the Physics and Materials Science programs at CSUN.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 31, 2020
- Source ID
- W911NF2010305
Entities
People
- G. Lu
Organizations
- Army Contracting Command
- California State University, Northridge
- Office of the Secretary of Defense