The cubic oxide perovskite, SrTiO3 is an important material in many fields of materials science including thermoelectrics, (photo-)catalysts and sensors. This is due to the tuneable properties that can be achieved upon the introduction of intrinsic and/or extrinsic defects. Here, a comprehensive study of the defect chemistry of SrTiO3 is presented. We use a large library of potential parameters based on partial charges and rigid ions, which allow for less computationally expensive calculations compared to those based on more complicated models. We calculate the defect energies for mono, di, tri and tetravalent dopants on Sr and Ti sites, from which we evaluate the solution energies depending on different doping schemes, including those involving intrinsic cationic and anionic vacancies, electrons and holes. As we use partial changes to describe the different species in the system, a new approximation for dealing with doping schemes that require electronic compensation is presented, which does not rely on experimental ionization energies and electron affinities. We compare our defect solution energies with previous computational literature and discussed them in terms of experimental evidence of doping SrTiO3.

Partial-charge rigid-ion potential model for describing the defect chemistry of SrTiO3

ACS Spring Meeting 2021

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