Tunability of electronic and optical properties of the Ba–Zr–S system via dimensional reduction★
Department of Physics and Astronomy, University of Missouri,
a e-mail: firstname.lastname@example.org
Received in final form: 11 June 2018
Published online: 29 August 2018
Transition metal sulfide perovskites offer lower band gaps and greater tunability than oxides, along with other desirable properties for applications. Here, we explore dimensional reduction as a tuning strategy using the Ruddlesden–Popper phases in the Ba–Zr–S system as a model. The three-dimensional perovskite BaZrS3 is a direct gap semiconductor, with a band gap of 1.5 eV suitable for solar photovoltaic application. However, the three known members of the Ruddlesden–Popper series, are all indirect gap materials, and additionally have lower fundamental band gaps. This is accompanied in the case of Ba2ZrS4 by a band structure that is more favorable for carrier transport for oriented samples. The layered Ruddlesden–Popper compounds show significantly anisotropic optical properties, as may be expected. The optical spectra show tails at low energy, which may complicate experimental characterization of these materials.
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2018