Electronic Structure Study Reveals a Possible Design Strategy for Charge Transport Pathways
Maytal Caspary Toroker a
a Department of Materials Science and Engineering, Technion – Israel Institute of Technology, Haifa, 3200003, Israel
Proceedings of International Conference on Frontiers in Electrocatalytic Transformations (INTERECT22)
València, Spain, 2022 November 21st - 22nd
Organizers: Sara Barja, Nongnuch Artrith and Matthew Mayer
Invited Speaker, Maytal Caspary Toroker, presentation 027
DOI: https://doi.org/10.29363/nanoge.interect.2022.027
Publication date: 11th October 2022

The charge transport properties in solids play an important role in the selection of materials for electrochemical devices. Spinels are a special class of solids that are very versatile and possess different properties based on changes in stoichiometry and cation distribution. In that way, their properties can be tailored to fit certain uses. Here we report a density functional theory study of the electronic structures of nine normal and inverse ternary AB2O4 (A, B = Fe, Co, Ni, Mn) and A3O4 spinels. Bulk-based band alignment results are also reported for the spinels in this work in order to design materials with preferred charge transport pathways.



Y. Elbaz, A. Rosenfeld, N. Anati, M. Caspary Toroker, “Electronic structure study of various transition metal oxide spinels reveals a possible design strategy for charge transport pathways”, J. Electrochem. Soc. 169 (4), 040542 (2022).

A. Bhargava, C. Y. Chen, K. Dhaka, Y. Yao, A. Nelson, K. D. Finkelstein, C. J. Pollock, M. Caspary Toroker, and R. Robinson, "Mn cations control electronic transport in spinel CoxMn3-xO4 nanoparticles", Chemistry of Materials 31(11), 4228 (2019).

A. Bhargava, R. Eppstein, J. Sun, M. A. Smeaton, H. Paik, L. F. Kourkoutis, D. G. Scholm, M. Caspary Toroker, R. D. Robinson, “Breakdown of the small-polaron hopping model in higher-order spinels”, Adv. Mat., 2004490 (2020).

R. Eppstein and M. Caspary Toroker, “On the interplay between oxygen vacancies and small polarons in manganese iron spinel oxides”, ACS Materials Au 2, 269 (2022).


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