Charge Transport Calculations Through Nanomaterial Interfaces

Interfaces have long been studied for their fundamental importance in material microstructure as well as their broad applicability in electronic devices. However, the challenge involved in characterizing the relation between structure and electron transport of a large number of interface combinations inhibits the search for interfaces with improved functionality. Therefore, we develop a novel high-throughput screening approach that combines computational and theoretical techniques. We use a Density Functional Theory + U (DFT+U) quantum mechanical formalism to produce effective Schroedinger equations, which are solved by wave packet propagation to simulate charge transport across the metal/oxide interface. We demonstrate this method on nanomaterials, including molybdenum disulfide with vacancies interfacing with metals and dielectric materials.<br/><br/>This research is relevant for the activities in COST Action CA18234 titled “Computational Materials Sciences for efficient water splitting with nanocrystals from earther abundant elements”. This COST Action intends to focus on bridging the knowledge gaps between different theoretical methods and computer codes in order to facilitate the discovery of novel materials for energy conversion. The objectives of this challenge include building an organized network of European scientists working on achieving greater scientific understanding of water splitting and developing approaches for reliable and realistic multi-scale modelling of nano-oxides material architectures. I will display the networking activities and opportunities that are available by joining our COST Action.<br/><br/><br/><u>Reference: </u><br/>O. Neufeld and M. Caspary Toroker, “A novel high-throughput screening approach for functional metal/oxide interfaces”, J. Chem. Theo. Comp. 12, 1572 (2016).<br/>L. Teitz and M. Caspary Toroker, "Theoretical investigation of dielectric materials for two-dimensional field-effect transistors", Adv. Func. Mat., 1808544 (2019).<br/>G. Ben-Melech Stan, K. Dhaka, M. Caspary Toroker, “Charge transport along teo-dimensional metal/semiconductor/metal systems”, Isr. J. Chem. 60 (8-9), 888 (2020).<br/>G. Ben-Melech Stan and M. Caspary Toroker, “On the nature of trapped states in a MoS2 two-dimensional semiconductor with sulfur vacancies”, invited paper, Molecular Physics, DOI: 10.1080/00268976.2019.1576931 (2019).<br/>M. Pavone and M. Caspary Toroker, “Toward Ambitious Multiscale Modeling of Nanocrystal Catalysts for Water Splitting”, ACS Energy Letters 5 (6), 2042 (2020).<br/>B. Samanta, A. Morales-Garcia, F. Illas, N. Goga, J. A. Anta, S. Calero, A. Bieberle-Hutter, F. Libisch, A. B. Munoz-Garcia, M. Pavone, Maytal Caspary Toroker, “Challenges of modeling nanostructured materials for photocatalytic water splitting”, Chem. Soc. Rev. 51, 3794 (2022).<br/>https://comp-h2o-split.eu/<br/>https://www.cost.eu/actions/CA18234/