KMg₄Bi₃: A Narrow Band Gap Semiconductor with a Channel Structure

Abstract

The creation of new families of intermetallic or Zintlphase compounds with high-spin orbit elements has attracted a considerable amount of interest due to the presence of unique electronic, magnetic, and topological phenomena in these materials. Here, we establish the synthesis and structural and electronic characterization of KMg 4 Bi 3 single crystals having a new structure type. KMg 4 Bi 3 crystallizes in space group Cmcm having unit cell parameters a = 4.7654(11) Å, b = 15.694(4) Å, and c = 13.4200(30) Å and features an edge-sharing MgBi 4 tetrahedral framework that forms cage-like one-dimensional channels around K + ions. Diffuse reflectance absorption measurements indicate that this material has a narrow band gap of 0.27 eV, which is in close agreement with the electronic structure calculations that predict it to be a trivial insulator. Electronic transport measurements from 80 to 380 K indicate this material behaves like a narrow band gap semiconductor doped to ∼10 18 holes/cm −3 , with thermopowers of ∼100 μV/K and appreciable magnetoresistance. Electronic structure calculations indicate this material is close to a topological phase transition and becomes a topological insulator when the lattice is uniformly expanded by 3.5%. Overall, this unique structure type expands the landscape of potential quantum materials.