Invited
Modeling charge transport through material interfaces

Material interfaces appear in a wide variety of disciplines including electronics, corrosion, electrochemistry, and catalysis. In order to advance our understanding of how interface adhesion influences electronic performance, we characterize the geometry and electronic structure of a a series of interfaces. We are developing 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 Schrödinger equations, which are solved by wave packet propagation to simulate charge transport across interfaces. I will demonstrate the transferability of this method to various 2D materials and current steps we are taking for the method`s development.

References:

1. Neufeld, M. Caspary Toroker, “Can we judge an oxide by its cover? The case of Pt over Fe2O3 from first principles”, PCCP, 2015, 17, 24129-24137.
2. Neufeld, A. S. Reshef, L. Lubomirsky, and M. Caspary Toroker, “Metal back contact interface design in photoelectrochemical devices”, J. Mater. Chem. C 4, 8989 (2016).
3. Neufeld and M. Caspary Toroker, “A novel high-throughput screening approach for functional metal/oxide interfaces”, J. Chem. Theo. Comp. 12, 1572 (2016).
4. Teitz and M. Caspary Toroker, "Theoretical investigation of dielectric materials for two-dimensional field-effect transistors", Adv. Func. Mat., 1808544 (2019).