2017/09/26 by Bartomeu Monserrat, Cyrus E. Dreyer, Karin M. Rabe · 35 citations
Chemistry · Materials Science · Physics and Astronomy · #Absorption (acoustics) #Analytical Chemistry (journal) #Chemistry #Diamond and Carbon-based Materials Research #Electronic and Structural Properties of Oxides #Magnetic and transport properties of perovskites and related materials #Materials science #Organic chemistry #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.97.104310
published in Physical review. B./Physical review. B 97(10) (American Physical Society) · 9 pages, 5 figures; includes supplemental material
arxiv created 2017/09/26 · openalex created_date 2017/10/06 · openalex publication_date 2018/03/30 · arxiv updated 2018/04/04 · openalex updated_date 2026/08/06
The perovskite BaSnO3 provides a promising platform for the realization of an earth-abundant n-type transparent conductor. Its optical properties are dominated by a dispersive conduction band of Sn 5s states and by a flatter valence band of O 2p states, with an overall indirect gap of about 2.9\phantom\rule0.16em0exeV. Using first-principles methods, we study the optical properties of BaSnO3 and show that both electron-phonon interactions and exact exchange, included using a hybrid functional, are necessary to obtain a qualitatively correct description of optical absorption in this material. In particular, the electron-phonon interaction drives phonon-assisted optical absorption across the minimum indirect gap and therefore determines the absorption onset, and it also leads to the temperature dependence of the absorption spectrum. Electronic correlations beyond semilocal density functional theory are key to determine the dynamical stability of the cubic perovskite structure, as well as the correct energies of the conduction bands that dominate absorption. Our work demonstrates that phonon-mediated absorption processes should be included in the design of novel transparent conductor materials.