Optimizing Topographical Templates for Directed Self-Assembly of Block Copolymers via Inverse Design Simulations
Optimizing Topographical Templates for Directed Self-Assembly of Block Copolymers via Inverse Design Simulations
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DOI：
10.1021/nl404067s
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发表时间：
2014-01-01
期刊：
影响因子：
10.8
通讯作者：
Alexander-Katz, Alfredo
中科院分区：
文献类型：
--
作者：
Hannon, Adam F.;Ding, Yi;Alexander-Katz, Alfredo
已经开发了一种逆设计算法，该算法预测指导二嵌段共聚物的自组装以产生给定的复杂目标结构所需的必要的拓扑模板。通过改变形貌柱的数量、柱尺寸和嵌段共聚物体积分数来优化该方法，以产生以可再现的方式生成目标结构的模板溶液。逆算法的计算实现预测后的安排，将模板两个不同的目标结构和预测的模板进行了实验测试与聚二甲基硅氧烷-b-聚苯乙烯嵌段共聚物。模拟和实验结果表明，尽管模式的复杂性总体上非常好的协议。从模型中确定的模板可以用于开发更简单的设计规则，嵌段共聚物定向自组装。
An inverse design algorithm has been developed that predicts the necessary topographical template needed to direct the self-assembly of a diblock copolymer to produce a given complex target structure. The approach is optimized by varying the number of topographical posts, post size, and block copolymer volume fraction to yield a template solution that generates the target structure in a reproducible manner. The inverse algorithm is implemented computationally to predict post arrangements that will template two different target structures and the predicted templates are tested experimentally with a polydimethylsiloxane-b-polystyrene block copolymer. Simulated and experimental results show overall very good agreement despite the complexity of the patterns. The templates determined from the model can be used in developing simpler design rules for block copolymer directed self-assembly.