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首页> 外文期刊>Crystal growth & design >Dynamic Speciation Modeling to Guide Selection of Complexing Agents for Chemical Bath Deposition: Case Study for ZnS Thin Films
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Dynamic Speciation Modeling to Guide Selection of Complexing Agents for Chemical Bath Deposition: Case Study for ZnS Thin Films

机译：用于指导化学浴沉积的络合剂选择的动态形态建模：以ZnS薄膜为例

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摘要

The dynamic behavior of complexing agents often governs the kinetics of chemical bath deposition (CBD), but dynamics are frequently overlooked in favor of a more simplified description of only initial conditions. Here we demonstrate the importance of completing agent dynamics using a combination of equilibrium speciation modeling and experiments for the case of ZnS thin films grown with three common complexing agents: ethylenediaminetetraacetate (EDTA), nitrilotriacetate (NTA), and citrate, using a reference recipe that ensured fair comparison. Complexing agents control the deposition rate by limiting the availability of free cations. Speciation modeling was used to simulate the free Zn2+ concentration as a function of total Zn2+ for baths with the individual agents. On the basis of the primary stability constants, deposition rate was predicted to decrease abruptly with reaction time for the EDTA bath, whereas baths with NTA or citrate should provide deposition rates that decrease only slightly over time. The predicted deposition profiles of the three baths were observed experimentally using a continuous-flow microreactor for CBD and were supported by the measured total Zn2+ concentration profiles. Understanding and predicting the dynamic behavior of completing agents by simulation enables strategic design of CBD processes for many material systems.
机译：络合剂的动力学行为通常决定着化学浴沉积（CBD）的动力学，但是常常忽略动力学，而只对初始条件进行更简化的描述。在这里，我们证明了使用平衡形态学建模和实验结合使用三种常见络合剂：乙二胺四乙酸盐（EDTA），次氮基三乙酸盐（NTA）和柠檬酸盐生长的ZnS薄膜来完成试剂动力学的重要性，并使用了参考配方，确保公平的比较。络合剂通过限制游离阳离子的可用性来控制沉积速率。物种建模被用来模拟游离Zn2 +浓度与单独试剂浴液中总Zn2 +的关系。根据主要稳定性常数，预计EDTA浴的沉积速率会随着反应时间而突然降低，而使用NTA或柠檬酸盐的浴的沉积速率会随时间的推移而略有降低。使用CBD连续流微反应器，通过实验观察到了三个镀液的预计沉积曲线，并由测得的总Zn2 +浓度曲线支持。通过模拟了解和预测完成剂的动态行为，可以对许多材料系统进行CBD流程的战略设计。

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