First principles study of electronic transport properties in novel FeB₂ flake-based nanodevices

First-principles calculations can provide theoretical support for the promising applications of innovative two-probe devices based on FeB₂ flakes at different temperatures. Results indicate that these FeB₂-based devices not only exhibit a prominent transport capacity and a predictable strong current, but also possess outstanding electrical conductivity compared with many flake-based devices. Devices with FeB₂ flakes at temperatures not above 1000 K have advantageous transmission and low-voltage current because of the delocalization of electronic states, essentially resulting from their undeformed flake structures. Importantly, Fe atoms are pivotal in the electron transport of FeB₂-based devices. The edge effect of the flakes is also analyzed. These new-type FeB₂ flakes can realize substantial value in nanoscale functional devices.