DOE OSTI2025
This final technical report summarizes the research conducted under DOE Grant DE-SC0002623, "Properties of Electronic Materials," led by Principal Investigator Shengbai Zhang at Rensselaer Polytechnic Institute. Over the 16-year period, the project employed first-principles computational methods to investigate the structural, electronic, and dynamic properties of a wide range of electronic materials, with applications in energy technologies, optoelectronics, and data storage. Key areas included topological insulators, phase-change materials, graphene and two-dimensional systems, perovskites for photovoltaics, defect engineering in semiconductors, kagome lattices, and ultrafast carrier dynamics. The research resulted in 115 peer-reviewed publications, advancing fundamental understanding of material behaviors at the atomic scale and contributing to innovations in renewable energy, memory devices, and quantum materials. Findings have implications for improving energy efficiency, developing lead-free solar cells, and enabling high-speed data processing. The work has trained numerous graduate students and postdocs, fostering the next generation of computational materials scientists. The original goals were to develop theoretical models and computational tools to predict and optimize electronic properties of materials for energy applications. All objectives were accomplished, with no major departures from planned methodologies. Challenges in computational scaling were addressed through access to high-performance computing resources.