The effect of acceptor and donor doping on the electronic properties of the half-Heusler TiNiSn

Optimizing the electronic transport properties of thermoelectric compounds is commonly achieved by either donor or acceptor atom doping to increase the conduction of the appropriate carrier type, electrons or holes, respectively. Enhancing carrier mobility and carrier concentration will both lead to optimized electronic properties. In this work the effect of various dopants on the electronic properties of TiNiSn was explored, by modeling the doping of an ideal compound on the Ti-sublattice with acceptor or donor elements. Using <i>ab initio</i> DFT calculations and a set of analytical expressions of transport properties, the temperature dependencies of the electronic properties were calculated, to examine possible n-type or p-type dopants to be used in further experimental studies.