Design of semiconducting electrides via electron-metal hybridization: the case of Sc2C

Abstract

Electrides are exotic materials that have electrons present in well-defined lattice sites. The existence of Y2C and Gd2C as 2D electrides inspired us to examine other trivalent metal carbides, including Sc2C and Al2C. It has been proposed that design rules for electride materials include the need for an electropositive cation adjacent to the electride site, but the effect of cation electronegativity on electronic structure in electride materials is not yet known. Here, we examine trivalent metal carbides with varying degrees of electronegativity and experimentally synthesize a 2D electride, Sc2C, containing the most electronegative metal yet found neighboring the electride site. Further, we find that higher electronegativity of the cation drives greater hybridization between metal and electride orbitals. Our calculations predict that Sc2C is a small band gap semiconductor with a band gap of 0.305 eV, with an experimental conductivity of 1.62 S/cm at room temperature. This is the first 2D electride material to exhibit semiconducting behavior, and we propose that electronegativity of the cation drives the change in band structure.