| Title | Understanding the Thermodynamic Stability of the [100] Surface Systems of the Photovoltaic Chalcogenide Perovskite BaZrS3 |
|---|---|
| ID_Doc | 68 |
| Authors | Osei-Agyemang, E; Rajan, K |
| Title | Understanding the Thermodynamic Stability of the [100] Surface Systems of the Photovoltaic Chalcogenide Perovskite BaZrS3 |
| Year | 2023 |
| Published | Journal Of Physical Chemistry C, 127, 34 |
| Abstract | The chalcogenide perovskite material BaZrS3 has recentlybeen explored for various electronic applications, such as photovoltaicsand thermoelectrics. Various synthetic routes employed in achievinghigh quality crystals have focused mainly on the bulk material usingsolid state synthesis with few groups employing gaseous intermediates.On the basis of application of these materials for photovoltaics andthermoelectrics, thin film synthesis routes become relevant, and thestructure of the various low index surfaces is of relevance. In thisstudy, atomistic thermodynamic modeling combined with first-principlesab initio studies is used to explore the [100] surface system. Severalterminations, including reconstructions, were explored, and the moststable surfaces characterized by the surface grand potential werecombined with various sulfides of Barium and Zirconium to build apractical phase diagram for the BaZrS3 system. The constructedphase diagram can aid in synthesizing stable high quality BaZrS3 thin films through selection of appropriate temperature andpressure regimes. We identified the (001) BaS and (001) ZrS2 terminations as the most stable and predominant surfaces. Additionally,we identified a new stable reconstructed (100) S-4 surfaceobtained by substituting surface Ba atoms with Zr atoms. This surfacecompetes strongly with the (001) ZrS2 surface in practicallyaccessible Zr and S chemical potential regimes. |
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