A Rational Approach for Designing Lightweight, Energy-Efficient Components for Advanced Naval Materials
Abstract
Research Problem: Soft electronic devices and flexible materials continue to attract significant attention for their use in next-generation technologies such as low-cost photodetectors in detection and surveillance applications. However, several challenges exist in improving material performance since these materials are complex, multiscale systems whose performance is determined by both structural and electronic quantum-mechanical effects. Consequently, the optimization of device performance requires a multi-scale first-principles approach for understanding these time-dependent electronic processes to improve material performance and promote widespread use in routine ONR defense applications. Technical Approach: This project will develop and implement the Soft Electronic Materials Studio (SEMS) – a comprehensive suite of computational methods and associated software tools to enable transformative advances in the rational design of lightweight, energy-efficient chargetransport materials. While conventional molecular dynamics (MD) and density functional theory (DFT) methods will be used to pre-screen initial soft materials in this effort, the main workhorse of this project is a new real-time, time-dependent density functional tight binding (RT-TDDFTB) computational approach developed in the PI’s laboratory to specifically predict and understand the optical, charge-transfer, and energy transfer mechanisms in conductive organic interfaces (typically thousands of atoms). The RT-TDDFTB techniques utilized in this project allow for detailed quantum simulations of very large material systems at the atomistic level that are beyond the reach of traditional DFT approaches. Anticipated Outcomes: The novel use of both RT-TDDFTB and massively-parallelized GPUs in this project provides the necessary means for addressing the large material sizes and the long time scales for the electron dynamics in the proposed detector materials. The specific outcomes are comprised of (1) a rational computational screening of both intermolecular and intramolecular donor-acceptor materials, (2) refining the propagation algorithms for long-time electron dynamics, and (3) error-mitigating benchmarks to verify the fidelity of these long-time simulations. Together, these combined tasks provide a systematic approach for improving material performance as well as demonstrate a new computational capability for calculating the excitedstate dynamics of these lightweight, technologically-important materials. Impact on ONR Capabilities: The capabilities and project objectives consist of (1) applications of the PI’s new algorithmic developments for probing and understanding chargetransport dynamics in various donor-acceptor electronic systems, and (2) implementation and utilization of novel GPU computing architectures to enable the dramatic acceleration of quantum dynamics studies of these lightweight, energy-efficient charge-transport materials. Most importantly, the detailed prediction of electronic dynamical properties in these systems will enable new materials for ultrafast electronics and tunable photodetection devices. As such, the capabilities developed in this project permit a deep understanding of non-equilibrium effects that will have broad applicability in image sensing, optical communications, chemical/biological sensing, and infrared surveillance, creating an exciting opportunity for ONR leadership in these novel functional materials.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jul 27, 2018
- Source ID
- N000141812740
Entities
People
- Bryan M. Wong
Organizations
- Office of Naval Research
- United States Navy
- University of California Regents