Towards Computational Design of High-Efficiency Non-Fullerene Organic Photovoltaics
Abstract
The objectives of the project are three-fold: (1) Develop a unified computational framework that integrates first-principles descriptions of materials properties into device physics models to elucidate fundamental processes underlying the performance of organic photovoltaics (OPVs). (2) Identify key physical quantities and materials parameters controlling the efficiency of fullerene-free OPVs and translate the understanding into a set of materials design rules. (3) Molecular design and computational discovery of donor/acceptor combinations for high efficiency OPVs based on fullerene-free acceptors. The proposed research involves advancement of first-principles simulation methodologies, development of a multiscale computational framework, elucidation of fundamental physical processes, translation of the understanding to materials design rules, and providing computational guidance for rational design of organic materials. The outcome of the project is a computational capability that could potentially shift the paradigm of materials design and significantly reduce the time and labor required for the development of advanced photovoltaic materials. The project is ambitious, but if successful, it could lead to transformative breakthroughs that lay the foundation for critical technologies (e.g., photovoltaics, light-emitting diodes, flexible field-effect transistors, lighting, and displays) relevant to the DoDÕs mission. The proposed research is relevant to the Organic Photovoltaics Program of the Office of Naval Research (ONR) whose goal is Òto develop low-cost, light-weight, rugged thin-film organic photovoltaics with overall power conversion efficiencies of 15 percent or greaterÓ. The project is also relevant to the Computer-Aided Materials Design Program of ONR, which focuses on development of theoretical and computational tools to aid design of advanced materials. The project will have important impacts on the education and training of students at California State University Northridge (CSUN). CSUN is a comprehensive university that serves diverse student population in Los Angeles County and Ventura County. CSUN is designated as both a Minority-Serving Institution and Hispanic-Serving Institution. The PI will recruit underrepresented students and involve them in the proposed research project. In addition, the PI will develop a graduate level course on Computational Materials Science that will be integrated to the M.S. curriculum in the Physics and Materials Science programs at CSUN.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Feb 14, 2019
- Source ID
- W911NF1810473
Entities
People
- G. Lu
Organizations
- Army Contracting Command
- California State University, Northridge
- Office of the Secretary of Defense