Topics of research
Inorganic Solid State Chemistry | Thermoelectric materials | Nonlinear optical materials.
(High temperature) synthesis, structure determination, transport properties, magnetic and thermochemical properties (equipment) | Band structures (DFT) | Machine learning (ML) | Correlations between crystal structure, electronic structure, and physical properties | Unusual Sb–Sb, Se–Se and Te–Te bonding, square net distortions, structure maps.
Brief summary of our research
The group focuses on advancing thermoelectric energy conversion through nanostructuring and Artificial Intelligence (AI) approaches, with the goal of enabling sustainable energy technologies. By integrating fundamental materials chemistry with applied physics and engineering, our work addresses critical challenges in energy efficiency and renewable power generation. My program combines experimental synthesis, characterization, computational modeling, and device fabrication to create high-performance thermoelectric materials and generators.
Selected publications
- M. Donohoe, E. Niknam, T. Zou, J. Kycia, H. Kleinke, Scalable Polyol Synthesis of Doped Bi2Te3 with Enhanced Thermoelectric Performance, Chem. Mater. 37, 9429 - 9439 (2025).
- N. K. Barua, S. Lee, A. O. Oliynyk, H. Kleinke,Thermoelectric Materials Performance (zT) Predictions with Machine Learning, , ACS Appl. Mater. Interf. 17, 1662 - 1673 (2025).
- N. K. Barua, A. Golabek, A. O. Oliynyk, H. Kleinke, Experimentally Validated Machine Learning Predictions of Ultralow Thermal Conductivity for SnSe Materials, J. Mater. Chem. C 11, 11643 - 11652 (2023).
- L. T. Menezes, E. Gage, A. Assoud, M. Liang, P. S. Halasyamani, H. Kleinke, Sr6Ge3OSe11: A Rationally Designed Noncentrosymmetric Oxyselenide with Polar [GeOSe3] Building Blocks, Chem. Mater. 35, 3033 - 3040 (2023).
- D. C. Ramirez, L. R. Macario, X. Cheng, M. Cino, D. Walsh, Y.-C. Tseng, H. Kleinke, Large Scale Solid State Synthetic Technique for High Performance Thermoelectric Materials: Magnesium-Silicide-Stannide, ACS Appl. Energy Mater. 3, 2130 - 2136 (2020).
Prof. Dr. Holger Kleinke
Department of Chemistry
Waterloo Institute for Nanotechnology
University of Waterloo
Waterloo, Ontario, Canada N2L 3G1
Email: kleinke@uwaterloo.ca