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<p>Mixed-anion perovskites offer a promising route for band gap engineering in sustainable optoelectronic materials. In this work, SrTi(O<sub><i>x</i></sub>S<sub>1−<i>x</i></sub>)<sub>3</sub> oxysulfide compounds were synthesized via controlled sulfurization of SrTiO<sub>3</sub> under a CS<sub>2</sub>/Ar atmosphere, and their structural and optical evolution was systematically investigated in both powder and thin film configurations. Energy-dispersive X-ray fluorescence confirmed progressive sulfur incorporation, while X-ray diffraction revealed polymorphic coexistence between a pseudocubic perovskite-like contribution and a hexagonal-type phase, with the latter becoming more prominent at higher sulfur content. Systematic peak shifts and microstrain analysis indicate that sulfur substitution induces lattice distortion rather than complete phase transformation. Optical characterization using Tauc analysis (direct allowed transition) showed band gap narrowing from <i>E</i><sub><i>g</i></sub> = 1.59 eV in the sulfurized powder to <i>E</i><sub><i>g</i></sub> = 1.45 eV in the sulfur-rich thin film. The thin film further exhibits an Urbach energy of 67 meV, indicating moderate band tail states associated with structural disorder. These results demonstrate a clear composition-structure-optical correlation, highlighting the effectiveness of sulfur incorporation in tuning mixed-anion titanate-based perovskites as visible light absorbers for scalable and sustainable clean energy applications.</p>

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Structural and optical evolution of SrTi(OxS1−x)3 oxysulfide perovskites via controlled sulfur incorporation

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年6月22日

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  • Abraham Isaac Núñez Oliva,
  • Fátima Lizbeth González Gregorio,
  • Roberto Gomez Rosales,
  • Hector Durán Muñoz,
  • Jorge Alberto Vargas Téllez,
  • Javier Alejandro Berumen Torres,
  • Hugo Tototzintle Huitle,
  • José Juan Ortega Sigala

摘要

Mixed-anion perovskites offer a promising route for band gap engineering in sustainable optoelectronic materials. In this work, SrTi(OxS1−x)3 oxysulfide compounds were synthesized via controlled sulfurization of SrTiO3 under a CS2/Ar atmosphere, and their structural and optical evolution was systematically investigated in both powder and thin film configurations. Energy-dispersive X-ray fluorescence confirmed progressive sulfur incorporation, while X-ray diffraction revealed polymorphic coexistence between a pseudocubic perovskite-like contribution and a hexagonal-type phase, with the latter becoming more prominent at higher sulfur content. Systematic peak shifts and microstrain analysis indicate that sulfur substitution induces lattice distortion rather than complete phase transformation. Optical characterization using Tauc analysis (direct allowed transition) showed band gap narrowing from Eg = 1.59 eV in the sulfurized powder to Eg = 1.45 eV in the sulfur-rich thin film. The thin film further exhibits an Urbach energy of 67 meV, indicating moderate band tail states associated with structural disorder. These results demonstrate a clear composition-structure-optical correlation, highlighting the effectiveness of sulfur incorporation in tuning mixed-anion titanate-based perovskites as visible light absorbers for scalable and sustainable clean energy applications.