Exploration of CoSi-based alloys promising for thermoelectricity

Abstract The cobalt silicide CoSi seems a suitable material for thermoelectricity: it is inexpensive and non-toxic, but its thermal conductivity is large. Forming CoSi-based alloys by replacing part of Co or Si with a heteroatom M can change electronic properties and improve thermoelectric performances. The insertion energy of different CoSi-based alloys containing abundant, inexpensive and non-toxic elements was estimated by using DFT calculations. Several alloys were synthesized using arc-melting or powder reaction and then characterized using X-Rays powder Diffraction (XRD) and Electron Micro Probe Analysis (EMPA) to determine the limit of solubility of these heteroatoms within CoSi. DFT predictions of solubility limit were in qualitative agreement with experimental results. Vibrational and thermoelectric properties were measured for alloys containing highly soluble elements (Mn and Cr) but also poorly soluble ones (Ti and V). These new CoSi-based alloys, studied for the first time for thermoelectric applications, do not exhibit a notable improvement of the performances.