Atomic layer controlled growth of epitaxial thin films of unconventional superconductors opens the opportunity to discover novel high temperature superconductors. For instance, the interfacial atomic configurations may play an important role in superconducting behavior of monolayer FeSe on SrTiO and other Fe-based superconducting thin films. Here, we demonstrate a selective control of the atomic configurations in Co-doped BaFeAs epitaxial thin films and its strong influence on superconducting transition temperatures by manipulating surface termination of (001) SrTiO substrates. In a combination of first-principles calculations and high-resolution scanning transmission electron microscopy imaging, we show that Co-doped BaFeAs on TiO-terminated SrTiO is a tetragonal structure with an atomically sharp interface and with an initial Ba layer. In contrast, Co-doped BaFeAs on SrO-terminated SrTiO has a monoclinic distortion and a BaFeO initial layer. Furthermore, the superconducting transition temperature of Co-doped BaFeAs ultrathin films on TiO-terminated SrTiO is significantly higher than that on SrO-terminated SrTiO, which we attribute to shaper interfaces with no lattice distortions. This study allows the design of the interfacial atomic configurations and the effects of the interface on superconductivity in Fe-based superconductors.
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