Data-Driven Prediction of Hybrid Organic-Inorganic Structures

Project Personnel

Hendrik Heinz

Principal Investigator

University of Colorado at Boulder

Email

Joseph Luther

Co-PI

Office of Energy Efficiency & Renewable Energy (Department of Energy)

David Mitzi

Co-PI

Duke University

Email

Seth Marder

Co-PI

University of Colorado at Boulder

Luis Raul Casteneda Perea

Co-PI

New Mexico Highlands University

Tod Grusenmeyer

Co-PI

Air Force Research Laboratory

Funding Divisions

Division of Materials Research (DMR), Air Force Research Laboratory (AFRL), Technology, Innovation and Partnerships (TIP)

Hybrid Organic Inorganic Structures (HOIS), specifically in the form of metal-halide perovskites, have recently attracted much attention due to unprecedented performance advancements in solar cells, light emitting diodes, as well as emerging applications in transistors, sensors, spintronics and catalysts. The extremely wide chemical and structural space engendered by hybrid organic-inorganic systems presents both exciting opportunities for property tunability, but also substantial challenges associated with the laborious process of exploring this wide space for suitable structures for a given application. This project aims to strongly accelerate structure prediction within the HOIS space through exploitation of recently curated X-ray structure databases, molecular dynamics simulation, machine learning (ML), synthetic and structural studies in an iterative feedback loop. The research will provide critical insights into composition-structure relationships, including the preferred structural dimensionality, distortions in the inorganic lattice, relative stabilities of different perovskite-like structures, and the underlying molecular features. The outcome will be the rapid prediction of hybrid organic-inorganic perovskite-type structures from the starting materials, which is essential to optimize optical, electronic and spin properties for a wide range of applications. Approximately one thousand new HOIS will be explored, more than doubling the range of known structures. External collaborations with federal partners at the Air Force Research Laboratory and at the National Renewable Energy Laboratory will test applications of newly synthesized structures and theoretical models. The team includes four Principal Investigators at three universities, including New Mexico Highlands University, a Hispanic-serving institution. The project will train undergraduate, graduate, and PhD-level researchers, including under-represented minorities and females. The PIs also plan to organize symposia at national meetings to disseminate the results and engage further experts in this activity.

Publications

Osteocalcin: Promoter or Inhibitor of Hydroxyapatite Growth?
M. Tavakol, J. Liu, S. E. Hoff, C. Zhu, and H. Heinz
1/5/2024
Building Manganese Halide Hybrid Materials with 0D, 1D, and 2D Dimensionalities
A. Peoble, K. Gallegos, M. O. Ozide, and R. Castañeda
11/25/2023

Designing Materials to Revolutionize and Engineer our Future (DMREF)