研究目的
Investigating the growth and morphology evolution of Cu–Zn–Sn precursor films for Cu2ZnSnS4 solar cells using atomistic kinetic Monte Carlo simulations coupled with the embedded-atom method.
研究成果
The AKMC-EAM model successfully simulates the growth and morphology evolution of Cu–Zn–Sn thin film alloy by single-step electrodeposition. The study reveals that higher temperature and less negative electrode potential promote smoother morphology. The diffusion behavior is found to be dominant in controlling the atoms transformation and film morphology formation, suggesting a competition mechanism between nucleation and growth during thin film generation.
研究不足
The study focuses on the simulation of ternary thin film alloy Cu–Sn–Zn, which is more complex than monatomic or binary thin films. The simulations are limited by the assumptions and simplifications inherent in the AKMC-EAM model.
1：Experimental Design and Method Selection:
The study employs atomistic kinetic Monte Carlo (AKMC) simulations coupled with the embedded-atom method (EAM) to simulate the growth and morphology evolution of Cu–Zn–Sn precursor films. The multibody Cu–Zn–Sn potential is used to calculate diffusion barrier energy.
2：Sample Selection and Data Sources:
The simulations are conducted with fixed atom number (4000) and composition ratios (Cu/(Zn + Sn) = 0.8, Zn/Sn = 1.20). The size of the crystal lattice of the substrate is 20 ×
3：8, Zn/Sn = 20). The size of the crystal lattice of the substrate is 20 × List of Experimental Equipment and Materials:
20.
3. List of Experimental Equipment and Materials: The study uses a CHI760E electrochemical workstation for electrodeposition and a Nova NanoSEM 450 field emission scanning electron microscope for morphology characterization.
4：Experimental Procedures and Operational Workflow:
The effects of process factors, including temperature and electrode potential, on the cross-section morphology and surface roughness are explored. The deposition and diffusion events of three different metallic atoms are described by the simulation.
5：Data Analysis Methods:
The average roughness (R) is calculated to characterize the surface morphology. The distribution and transformation behaviors of cluster sizes are investigated to describe the alloy film growth process.
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