Stability and synthesis across barium tin sulfide material space

文献情報

出版日 2023-11-10

DOI 10.1039/D3TA04431A

インパクトファクター 12.732

著者

Andriy Zakutayev

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要旨

Barium tin sulfide (Ba–Sn–S) is a ternary phase space with interesting material candidates for optoelectronic and thermoelectric applications, yet its properties have not been explored in-depth experimentally, and no thin films have been synthesized. This study uses combinatorial sputtering and theoretical calculations to survey the phase space of Ba–Sn–S materials. We experimentally find that at deposition temperatures up to 600 °C, phases of rocksalt-derived BaS structures (Fmm), layered SnS derived structures (Aem2), and heavily distorted rocksalt solid solutions (possibly P121/m) dominate phase space, with amorphous films crystallizing in the middle of the composition space (SnBa). Upon annealing with a capping layer, ternary phases of Ba2SnS4 (Pna21) and Ba7Sn5S15 (P63cm) are observed. However the theoretically predicted 0 K thermodynamically stable phase of BaSnS2 (P21/c) does not crystallize. These differences are explained with temperature-dependent computed phase diagrams, which show that BaSnS2 becomes unstable at high temperatures while Ba2SnS4 (Pna21) becomes stabilized. Lastly, we compute electronic and optical absorption properties of selected observed and predicted Ba–Sn–S phases, showing band gaps ranging from 1.67–2.5 eV, electron effective masses from 0.5–1 m0, and hole effective masses from 0.6–1.3 m0. These findings motivate future research into materials within this chemical space for solar energy harvesting and other semiconductor applications.

掲載誌

Journal of Materials Chemistry A

CiteScore: 19.5

自己引用率: 4.7%

年間論文数: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment

Stability and synthesis across barium tin sulfide material space

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Journal of Materials Chemistry A

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