Novel High-Throughput Screening Approach for Functional Metal/Oxide Interfaces

摘要: Metal/oxide interfaces have long been studied for their fundamental importance in material microstructure as well broad applicability electronic devices. However, the challenge involved characterizing relation between structure and electron transport of a large number metal/oxide combinations inhibits search with improved functionality. Therefore, we develop novel high-throughput screening approach that combines computational theoretical techniques. We use Density Functional Theory + U (DFT+U) quantum mechanical formalism to produce effective Schrodinger equations, which are solved by wave packet propagation simulate charge across interface. demonstrate this method on α-Fe2O3/Mt interfaces, Mt = Ag, Al, Au, Ir, Pd, or Pt metals. screen binary alloys these metals at interface perform successful validation test methodology. Finally, correlate po...