Structural and electronic properties of SrxBa1−xSnO3 from first principles calculations

Neutron diffraction data for SrxBa1−xSnO3 (x=0.0, 0.2, 0.4, 0.6, 0.8 and 1.0) solid solutions were used as inputs to obtain optimized geometries and electronic properties using the density functional theory (DFT) formalism considering both the local density and generalized gradient approximations, LDA and GGA, respectively. The crystal structures and SnO6 octahedra tilting angles found after total energy minimization agree well with experiment, specially for the GGA data. Elastic constants were also obtained and compared with theoretical and experimental results for cubic BaSnO3. While the alloys with cubic unit cell have an indirect band gap, tetragonal and orthorhombic alloys exhibit direct band gaps (exception made to x=1.0). The Kohn–Sham minimum electronic band gap oscillates from 1.52 eV (cubic x=0.0, LDA) to 2.61 eV (orthorhombic x=1.0, LDA), and from 0.74 eV (cubic BaSnO3, GGA) to 1.97 eV (orthorhombic SrSnO3, GGA). Parabolic interpolation of bands has allowed us to estimate the effective masses for charge carriers, which are shown to be anisotropic and larger for holes.

Graphical AbstractFigure optionsDownload as PowerPoint slideHighlights
► DFT calculations were performed on SrxBa1−xSnO3 solid solutions.
► Calculated crystal structures agree well with experiment.
► Alloys have direct or indirect gaps depending on the Sr molar fraction.
► The Kohn–Sham gap variation from x=0.0x=0.0 to x=1.0x=1.0 is close to the experimental value.
► Carrier effective masses are very anisotropic, specially for holes.