Crystal, electronic structure and electronic transport properties of the Ti1−xVxNiSn (х=0–0.10) solid solutions

The n-TiNiSn ternary intermetallic semiconductor is doped by the V donor impurity and the crystalline structure of the obtained Ti1−xVxNiSn solid solutions (х=0–0.10) is determined by X-ray diffraction. Temperature and concentration dependences of the resistivity and thermopower are investigated in 80–380 K range. As main results, the TiNiSn conductivity type is revealed insensitive to V doping and the thermopower factor substantially increases versus V content. First principle calculations based on DFT using FPLO and KKR–CPA methods are performed as well. Experimental data and electronic structure calculations are compared and discussed in terms of thermopower improvements.

Both approaches experimental and calculations point to the same conclusions. Resisitivity, power factor and thermopower estimations indicate that doping of TiNiSn based compound by the V induces insulator–metal transition without change of the negative sign of S thermopower. Vanadium is revealed as donor impurity.Figure optionsDownload as PowerPoint slide