研究目的
Investigating the crystal and electronic structure and optical properties of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4Si3P8, and their potential for thermoelectric applications.
研究成果
The study reports three new structures in the AE-Si-P (AE = Sr, Eu, Ba) systems, expanding the family of silicon phosphides. AE2SiP4 (AE = Sr, Eu, Ba) are direct bandgap semiconductors with potential for thermoelectric applications. Ba4Si3P8 exemplifies the structural and bonding diversity available to phases composed of interconnected SiP4 tetrahedra.
研究不足
The Eu2SiP4 samples were significantly less crystalline and in low yield, with a combination of EuP3 and unidentified admixture. Single-phase samples were not achieved for Ba4Si3P8 and AE2SiP4 (AE = Sr, Eu, Ba).
1：Experimental Design and Method Selection:
Synthesis of AE2SiP4 (AE = Sr, Eu, Ba) and Ba4Si3P8 through heating mixtures of elements or binary phosphide precursors in evacuated carbonized silica ampoules.
2：Sample Selection and Data Sources:
Use of metallic Ba, Sr, Eu, Si powder, and red P powder as starting materials.
3：List of Experimental Equipment and Materials:
Rigaku Miniflex 600 for PXRD, APEX-II or Bruker D8 Venture for single crystal X-ray diffraction, BLACK-Comet C-SR-100 spectrometer for UV/Vis diffuse reflectance spectra.
4：Experimental Procedures and Operational Workflow:
Samples were prepared in an argon-filled glovebox, sealed in evacuated ampoules, and heated in a muffle furnace.
5：Data Analysis Methods:
Structure determination and refinement using the SHELX suite, electronic structure calculations using VASP.
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