研究目的
Investigating the structural, electronic, and optical properties of ternary vanadium sulfides, XV2S4 (X = Ni, Cr, and Mo), as potential Pt-free counter electrodes for dye-sensitized solar cells (DSSC).
研究成果
NiV2S4 is predicted to be a good candidate as a counter electrode for DSSCs due to its high electron density around the Fermi level and high conductivity, suggesting superior electrocatalytic activity for the I?/I3? reaction in DSSCs. This provides a pathway for preparing new Pt-free counter electrodes with low cost and high efficiency.
研究不足
The study is theoretical and based on first-principles calculations, which may not fully capture all experimental conditions and variables. The practical application and performance of XV2S4 as counter electrodes in DSSCs require experimental validation.
1：Experimental Design and Method Selection:
First-principles calculations based on density functional theory (DFT) method within exchange-correlation of generalized gradient approximation (GGA) for PBE (Perdew-Burke-Ernzerhof) using Cambridge Serial Total Energy Package (CASTEP) computer code.
2：Sample Selection and Data Sources:
Modeling XV2S4 (X = Ni, Cr, and Mo) crystal structures using available crystallographic data of NiV2S4 from previous reports.
3：List of Experimental Equipment and Materials:
Pseudo atomic calculations for Ni, Cr, and Mo represented by Ni 3d 4s, Cr 3s 3p 3d 4s, and Mo 4s 4p 4d 5s while V and S were represented by V 3s 3p 3d 4s and S 3s 3p.
4：3p.
Experimental Procedures and Operational Workflow:
4. Experimental Procedures and Operational Workflow: Geometrical optimization for each structure to refine the geometry of a 3D periodic system to get a stable structure.
5：Data Analysis Methods:
Analysis of structural parameters, band structures, density of states (DOS), absorption coefficient, and conductivity.
独家科研数据包，助您复现前沿成果，加速创新突破
获取完整内容
