LAUSR

Abstract SrVO3 was recently found to be a strong candidate for transparent conducting oxide (TCO) applications. However, there is still a noticeable range of the blue spectrum that is not part of the transparency window. In response to that, we have studied the mixing of SrVO3 and SrTiO3 with density functional theory, cluster expansion, Monte Carlo simulations and special quasi-random structures (SQS). We confirmed with thermodynamics modeling the feasibility of obtaining solid solutions SrTi1−xVxO3 across the full composition range (0 ≤ x ≤ 1). A simple miscibility gap closes at consolute temperature TC = 500 K. Phase boundaries show slight asymmetry skewing toward the larger cation SrTiO3-side. Electronic density of states and optical properties, including complex dielectric function spectra and band structures of the random solid solutions were studied with SQS. Substitution of V with Ti reduces the electrical conductivity of SrTi1−xVxO3, which goes through a composition-driven metal to insulator transition close to x = 0.67, but suppresses the optical absorption beyond 3.25 eV. It is likely that doping or vacancy creation would enhance the electrical conductivity and extend the conducting compositions, leaving room for property tuning to obtain optimal TCO materials.