Eric Osei-Agyemang
PhD
Research Topics
perovskite materials for energy applications; high entropy alloys, 2D metals and alloys, photovoltaics, optical and thermoelectric materials, electronic and thermal transport, thermal expansion, tribochemistry/mechanochemistry, machine learning materials discovery
- Osei-Agyemang, E.; Paul, J. F.; Lucas, R.; Foucaud, S.; Cristol, S. Periodic DFT and Atomistic Thermodynamic Modeling of Reactivity of H2, O2, and H2O Molecules on Bare and Oxygen Modified ZrC (100) Surface. J. Phys. Chem. C 2014, 118 (24), 12952–12961. https://doi.org/10.1021/jp503208n
- Osei-Agyemang, E.; Paul, J.-F.; Lucas, R.; Foucaud, S.; Cristol, S. Stability, equilibrium morphology and hydration of ZrC (111) and (110) surfaces with H 2 O: a combined periodic DFT and atomistic thermodynamic study. Phys. Chem. Chem. Phys. 2015, 17 (33), 21401– 21413. DOI: 10.1039/C5CP03031E
- Osei-Agyemang, E.; Paul, J.-F.; Lucas, R.; Foucaud, S.; Cristol, S. Oxidation and equilibrium morphology of zirconium carbide low index surfaces using DFT and atomistic thermodynamic modeling. J. Phys. Chem. C 2016, 120 (16), 8759–8771. https://doi.org/10.1021/acs.jpcc.6b01460
- Romain Lucas, Fabien Bouzat, Sylvie Foucaud, Eric Osei-Agyemang, Sylvain Cristol, et al. How to combine organic chemistry and ceramic materials to develop new high-performance composites. SCF15 Congress: Chemistry and Energy Transition,Jul 2015, Lille, France. hal-02863358
- Osei-Agyemang, E.; Paul, J.-F.; Lucas, R.; Foucaud, S.; Cristol, S.; Mamede, A-S.; Nuns, N.; Addad, A.; Structure and Energetics of ZrC(100)||c-ZrO2(001) interface: A Combination of Experiments, Finite Temperature Molecular Dynamics, Periodic DFT and Atomistic Thermodynamic Modeling. Ceramics International 48 (2022) 21327-21343 https://doi.org/10.1016/j.ceramint.2022.04.099
- Osei-Agyemang, E.; Paul, J.-F.; Lucas, R.; Foucaud, S.; Cristol, S.; Mamede, A-S.; Nuns, N.; Addad, A.; Characterizing the ZrC(111)/c-ZrO2(111) Hetero-ceramic Interface: First Principles DFT and Atomistic Thermodynamic Modeling. Molecules 2022, 27, 2954. https://doi.org/10.3390/molecules27092954
- Osei-Agyemang, E.; Dasan., A; Paul, J.-F.; Lucas, R.; Foucaud, S.; Cristol, S.; Grafting of organic molecular precursors onto ZrC(100)//t-ZrO2(001) surfaces: When experimental and theoretical studies meet. Applied Surface Science 576 (A), 151622. https://doi.org/10.1016/j.apsusc.2021.151622
- E. Osei‐Agyemang, S. Berkebile, A. Martini. Decomposition mechanisms of anti-wear lubricant additive tricresyl phosphate on iron surfaces using DFT and atomistic thermodynamic studies. Tribology Letters 66 (1), 1-22. https://doi.org/10.1007/s11249-018-0998-x
- E. Osei-Agyemang, G Balasubramanian. Surface oxidation mechanism of a refractory high-entropy alloy. npj Materials Degradation 3 (1), 20. https://doi.org/10.1038/s41529-019-0082-5
- E. Osei‐Agyemang, C Enninful Adu, G Balasubramanian. Doping and Anisotropy–Dependent Electronic Transport in Chalcogenide Perovskite CaZrSe3 for High Thermoelectric Efficiency. Advanced Theory and Simulations. 2(9), 1900060. https://doi.org/10.1002/adts.201900060
- E. Osei‐Agyemang, C Enninful Adu, G Balasubramanian. Ultralow lattice thermal conductivity of chalcogenide perovskite CaZrSe3 contributes to high thermoelectric figure of merit. npj Computational Materials 5 (1), 1-7. https://doi.org/10.1038/s41524-019-0253-5
- E. Osei‐Agyemang and G Balasubramanian. Understanding the Extremely Poor Lattice Thermal Transport in Chalcogenide Perovskite BaZrS3. ACS Appl. Energy Mater. 2020, 3, 1, 1139–1144. https://doi.org/10.1021/acsaem.9b02185
- Tushar Gupta, Debjit Ghoshal, Anthony Yoshimura, Swastik Basu, Philippe K Chow, Aniruddha S Lakhnot, Juhi Pandey, Jeffrey M Warrender, Harry Efstathiadis, Ajay Soni, Eric Osei‐Agyemang, Ganesh Balasubramanian, Shengbai Zhang, Su‐Fei Shi, Toh‐Ming Lu, Vincent Meunier, Nikhil Koratkar. An Environmentally Stable and Lead‐Free Chalcogenide Perovskite. Advanced Functional Materials 30 (23), 2001387. https://doi.org/10.1002/adfm.202001387
- E. Osei‐Agyemang, N Koratkar, G Balasubramanian. Examining the electron transport in chalcogenide perovskite BaZrS3. J. Mater. Chem. C, 2021, Advance Article. https://doi.org/10.1039/D1TC00374G
- E. Osei‐Agyemang and G Balasubramanian. Effect of oxidation on the thermal expansion of a refractory multicomponent alloy. Philos. Mag. Lett. 2021, 101 (4), 173–182. https://doi.org/10.1080/09500839.2021.1881641
- E. Osei‐Agyemang and G Balasubramanian. Understanding the effect of Thermal expansion on applicability of chalcogenide perovskites in photovoltaic and thermoelectric applications. Manuscript under review for publication
- E. Osei‐Agyemang and G Balasubramanian. Understanding the anisotropic phonon thermal transport through 2D β-siligraphene. Carbon. 2021, 179, 523-530. https://doi.org/10.1016/j.carbon.2021.04.071
- E. Osei‐Agyemang and G Balasubramanian. Charge Transport and High Thermoelectric Efficiency in 2D β-Siligraphene. Manuscript under review for publication
- E. Osei-Agyemang and Krishna Rajan. Understanding the Thermodynamic Stability of the [100] Surface systems of the Photovoltaic Chalcogenide Perovskite BaZrS3. The Journal of Physical Chemistry C 2023 127 (34), 17146-17156. https://doi.org/10.1021/acs.jpcc.3c03155
- E. Osei-Agyemang and Krishna Rajan. Identifying different technologically important facets of the [110] Surface systems of the Chalcogenide Perovskite BaZrS3 for thin film photovoltaic applications. J. Phys. Chem. C 2023
- E. Osei-Agyemang and Krishna Rajan. Designing thin film surfaces along the [111] direction of the Chalcogenide Perovskite BaZrS3 for Energy applications. Manuscript under review for publication
- "Surface Oxidation of the MoWTaTiZr High Entropy Alloy," 2019 World Congress on High Entropy Allows (HEA), November 17-20, Seattle, Washington
- Materials, Elsevier, Periodic Reviewer
- Molecules, MDPI, Reviewer
- Crystals, MDPI, Guest Editor
- Metals, MDPI, Reviewer
- Materials, MDPI, Reviewer
- Applied Surface Science, Elsevier, Reviewer
- Symmetry, MDPI, Reviewer