Density Functional Theory Study of Band gap tuning with S-doped BaSnO3 and first-principles design of ultra-thin LaSrCoO3-(LSCO) based catalysts for the oxygen evolution reaction


Authors:Dan Ricinschi

Affiliation:Innovator and Inventor Development Platform, Tokyo Institute of Technology

Abstract: We have performed density functional theory calculations to predict the electronic structure of S-doped BaSnO3 (BSO) and complex p-type oxides, which are of great technological interest for energy conversion. The band gap predicted from the electronic structure calculation should provide a good performance of S-doped BSO for visible light absorption, due to volume expansion and changes of strength in Ba-O chemical bonding that shifts the DOS peaks deeper inside the valence band. We have also evaluated the electronic charge distribution inside LSCO films grown on La-doped BSO substrates and contribution of interface depletion layer to the enhanced electrochemical activity of LSCO. The latter appears to be caused by the large acceptor doping in the LSCO layers that imparts holes throughout the entire heterostructure, due to a favorable depletion widths that allows facile charge transfer across the electrolyte-film interface


Publication related to your research:
(Journal paper)

  • J. D. Baniecki, D. Ricinschi et al: manuscripts in preparation.


(International conference paper)

  • Atomic structure properties, interface energetics, and oxygen evolution electrocatalysis activity of perovskite structure oxide electrodes with nanoscopic active layers, J. D. Baniecki, D. Ricinschi et al, Collaborative Conference on Materials Research, CCMR 2017, Jeju Island, Korea (June 2017).
  • In situ photoemission and spectroscopic ellipsometry study of the band alignment and electronic structure of epitaxially strained d and s band composite oxide nanostructures, J. D. Baniecki, D. Ricinschi et al, Energy, Materials and Nanotechnology conference, EMN 2018 Barcelona, Spain, (September 2017).


(Domestic conference/workshop)

  • Role of Interface Energetics and Atomic Structure on the Oxygen Evolution Activity of Nanostructured Perovskite Oxide Electrodes with Atomically Thin Active layers, J. D. Baniecki, D. Ricinschi et al, Enegy, Nano S&T-2017, Fukuoka, Japan, (October 2017).


Posted : March 01,2018