研究目的
Investigating the synthesis, structural analysis, electronic properties, and potential applications of tin(II) thiocyanate Sn(NCS)2 as a novel transparent coordination polymer semiconductor.
研究成果
Sn(NCS)2 is a stable, wide band gap (3.37 eV) coordination polymer semiconductor with a 2D structure formed via covalent bonds and tetrel interactions. It exhibits promising hole-transport properties due to dispersed valence band states, and its use as a hole transport layer in organic photovoltaics achieved up to 4.55% power conversion efficiency, with potential for improvement through optimized processing. This work demonstrates the viability of thiocyanate-based coordination polymers for transparent semiconductor applications.
研究不足
The DFT calculations underestimate the band gap due to approximations in exchange-correlation functionals. The Sn(NCS)2 films used in device applications were rough and discontinuous, limiting performance, and further optimization of film processing is needed. The study is preliminary, and more work is required to fully explore electronic applications.
1：Experimental Design and Method Selection:
The study involved synthesis of Sn(NCS)2 via crystallization, followed by comprehensive characterization using single crystal X-ray diffraction, powder X-ray diffraction, thermogravimetric analysis, scanning electron microscopy, transmission electron microscopy, X-ray photoelectron spectroscopy, attenuated total reflectance Fourier transform infrared spectroscopy, ultraviolet-visible-near infrared spectroscopy, and density functional theory calculations.
2：Sample Selection and Data Sources:
Sn(NCS)2 was synthesized from SnSO4 and NaSCN, and samples included single crystals and polycrystalline solids.
3：List of Experimental Equipment and Materials:
Equipment included Bruker D8 Venture single crystal X-ray diffractometer, Bruker D8 Advance diffractometer, Linseis STA PT1600 analyzer, JEOL JSM-7610F FE-SEM, JEOL JEM-ARM200F TEM, ULVAC-PHI PHI 5000 Versa Probe II XPS, PerkinElmer Frontier FTIR spectrometer, PerkinElmer Lambda 1050 UV-Vis-NIR spectrometer, and Vienna Ab Initio Simulation Package for DFT. Materials included SnSO4, NaSCN, H2SO4, DI water.
4：Experimental Procedures and Operational Workflow:
Synthesis involved dissolving precursors, filtration, crystallization, washing, and drying. Characterization methods followed standard protocols for each technique, with specific parameters detailed in the paper.
5：Data Analysis Methods:
Data were analyzed using software such as APEX3, SHELXT, SHELXL, Mercury for XRD, and VASP for DFT calculations, with statistical analysis where applicable.
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