Integrated Computational Engineering, Characterization and Validation of Semiconductor Colloidal Nanocrystals with Advanced Properties

ICENAP将设计新的纳米晶体(量子点-QD)，并根据已知的纳米晶体在加工过程中的微结构变化来获得以下改进的性能：(I)光致发光(PL)量子产率超过90%，无论QD浓度如何；(Ii)最小闪烁；(Iii)无机外壳，旨在确保QD PL至少12个月稳定；以及(Iv)有机外壳，确保QD在生物介质中至少6个月的稳定性。新一代量子点将通过基于材料物理的设计原理进行建模和模拟来开发。结果将用于合成量子点核心及其与无机壳层的逐层涂层，利用与其结构相匹配的结构模型在HRTEM中看到。这些多壳层量子点的预测性质将得到实验验证。ICENAP将一类新的纳米材料的建模、模拟和验证结合在一起，这将产生战略影响，并通过沿创新链积累新知识创造新的活力。

ICENAP will design new nanocrystals (quantum dots - QD) and tailor microstructural changes in known ones during processing to obtain the following improved properties: (i) photoluminescent (PL) quantum yield exceeding 90% irrespective of QD concentration; (ii) minimum blinking; (iii) inorganic shells designed to ensure stable QD PL for at least 12 months; and (iv) organic shells ensuring QD stability in biological media for at least 6 months. New generation QDs will be developed through modeling and simulation using material physics-based design principles. The results will be used for the synthesis of QD cores and their layer-by-layer coating with inorganic shells, utilizing structural models fitting their structure seen in HRTEM. The predicted properties of these multishell QDs will be experimentally validated. ICENAP combines modeling, simulation and validation of a new class of nanomaterials, which will have a strategic impact and create new dynamism by accumulation of new knowledge along the innovation chain.