Electronic band structure and optical phonons of BaSnO3 and Ba0.97La0.03SnO3 single crystals: Theory and experiment

Abstract

Spectroscopic refractive indices of monoclinic single crystal and ceramic lutetium oxyorthosilicate from 200 to 850nm J. Appl. Phys. 112, 063524 (2012) Valence band offset at Al2O3/In0.17Al0.83N interface formed by atomic layer deposition Appl. Phys. Lett. 101, 122110 (2012) Electronic structure and optical properties of β-FeSi2(100)/Si(001) interface at high pressure Appl. Phys. Lett. 101, 111909 (2012) First-principles prediction of a new class of photovoltaic materials: I-III-IV2-V4 phosphides J. Appl. Phys. 112, 053102 (2012) Electronic, structural, and elastic properties of metal nitrides XN (X = Sc, Y): A first principle study Optical properties of insulating BaSnO 3 (BSO) and conducting Ba 0.97 La 0.03 SnO 3 (BLSO) single crystals were studied at room temperature in a wide spectral range between 0.01 and 5.9 eV by means of spectroscopic ellipsometry. The far-infrared spectra of the optical phonons in BSO and BLSO were complemented by polarized Raman scattering measurements in BSO. The electronic band structure and the optical response (dielectric function) were calculated using density functional theory, which allowed for the interpretation of the main spectroscopic features such as optical phonons and electronic interband transitions. To reconcile the observed experimental spectra with the theory, a departure from the ideal perovskite structure on the local scale was proposed for BSO.

Structure and optical band gaps of (Ba,Sr)SnO3 films grown by molecular beam epitaxy

“…The measured band gap values can be compared with those reported in the literature; most data are for BaSnO 3 . The measured band gap (3.36 eV) for the undoped MBE BaSnO 3 film is somewhat smaller than values reported for single crystals from ellipsometry ($3.5 eV), 13 thin films in ellipsometry and optical absorption, 10,11 and slightly larger than that of ceramics and single crystals characterized by optical absorption ($3.1 eV). 7,12 Doping increases the measured optical band gap (Fig.…”

“…Density functional theory (DFT) values also differ greatly. 6,[13][14][15][16] Several factors affect the measured band gaps. Optical absorption is likely dominated by the direct band gap.…”

Electron effective mass and mobility limits in degenerate perovskite stannateBaSnO3

“…The band gap narrowing due to the electron-electron interactions is given by [22] where ε s = 20 [23,24] is the BaSnO 3 static dielectric constant, λ = 2 k/a * B π is the Thomas-Fermi screening length, a * B = 4πε s ε 0h 2 /m * e e 2 is the effective Bohr radius andh is the reduced Planck constant. The band gap narrowing due to the electron-impurity interactions is given by…”

Transparent conducting properties of SrSnO3 and ZnSnO3

“…37 However, based on published data, current BaSnO 3 films while having promising performance, have not yet reached this limiting behavior, indicating that further improvement is possible. Infrared measurements of phonon frequencies for BaSnO 3 have been reported, 38 along with several calculations. 22,23,39 In comparing the three materials, BaSnO 3 , SrSnO 3 , and ZnSnO 3 , another effect of phonons may also be important.…”