Defect-controlled Fermi-level tuning in half-Heusler topological semimetals

Three-dimensional topological semimetals host a range of interesting quantum phenomena related to band crossing and band touching that give rise to Dirac or Weyl fermions, that could be engineered into novel technological applications. Harvesting the full potential of these materials in applications will depend on our ability to position the Fermi level near the symmetry-protected band crossings or touchings so that exotic spin and charge transport properties are manifest. Using first-principles calculations based on density functional theory, we investigate how point defects impact the Fermi level position in two representative half-Heusler topological semimetals, PtLuSb and PtLuBi; we explore how intrinsic defects can be used to tune the Fermi level, and explain recent observations based on Hall measurements in bulk and thin films. Under typical growth conditions we show that Pt vacancies are the most abundant intrinsic defects, leading to excess hole densities that place the Fermi level significantly below the expected position in the pristine material. Suggestions for tuning the Fermi level by tuning chemical potentials are discussed.