Modelling Photoswitchable Organic-Graphene Hybrids

MODIGLIANI的目标是实现一个集成的计算方法，用于光致变色-石墨烯纳米复合材料的工程。更具体地说，它将专注于实现基于石墨烯的光响应场效应晶体管，该晶体管将在石墨烯与金属（源极、漏极）电极或栅极之间引入光响应界面。这些界面将通过光致变色分子的高度有序的自组装单层的化学吸附来定制。为了指导合成和工程工作，以获得最好的材料和设备，我们将开发一个多方面和多尺度的建模平台，该平台完全集成了以下描述：（i）结构组织，从纳米到中尺度，和（ii）它们的电子结构的光触发变化，以优化（iii）基于石墨烯-SAM的场效应晶体管（FET）的I-V特性，以及（iv）作为化学组成的函数的相应光电晶体管在光诱导切换时的振幅和响应。我们将充分验证理论结果，在各自的长度和时间尺度，对实验显微镜和光谱调查和设备测试。一旦得到验证，该项目期间开发的理论方案将作为模块集成到多尺度建模环境中，旨在成为学术界和工业界最终用户的预测工具。石墨烯被吹捧为一种神奇的材料，因为它结合了显着的电，磁，光学和机械性能。MODIGLIANI将设计新一代具有多功能特性的石墨烯-有机杂化材料。我们将深入了解石墨烯的动态电荷转移和界面静电效应，使用具有偶极矩的响应分子，从而允许界面处的可调电荷注入/提取。石墨烯-有机混合物的电子和光学特性的独特组合将被用于开发新一代光开关晶体管。在该项目中获得的深刻的基本理解将为设计新的光致变色分子和混合结构铺平道路，这些分子和混合结构将用作快速，高效和高度光响应的FET中的有源组件。为了实现这些雄心勃勃的目标，MODIGLIANI将依赖于建模方法的巧妙组合，包括经典力场，量子化学，固态物理和设备建模及其在计算材料工程平台中的集成。

MODIGLIANI targets the implementation of an integrated computational approach for the engineering of photochromic-graphene nanocomposite materials. More specifically, it will focus on the realization of graphene-based light-responsive field-effect transistors that will incorporate photo-responsive interfaces between graphene and either metallic (source, drain) electrodes or gate dielectrics. These interfaces will be tailored via chemisorption of highly ordered self-assembled monolayers of photochromic molecules. To guide synthetic and engineering efforts towards the best materials and devices, we will develop a multi-faceted and multi-scale modelling platform that fully integrates the description of (i) the structural organization, from the nano- to the meso-scale, and (ii) the light-triggered changes in their electronic structures in order to optimize (iii) the I-V characteristics of the graphene-SAMs based field-effect transistors (FETs) and (iv) the amplitude and response of the corresponding phototransistors upon light-induced switching as a function of the chemical composition. We will fully validate the theoretical results, at the respective length and time scales, against experimental microscopic and spectroscopic investigations and device testing. Once validated, the theoretical schemes developed during the project will be integrated as modules in a multiscale modelling environment aiming at becoming a predictive tool for end-users in academia and industry. Graphene has been touted as a miracle material owing to its combination of, among others, remarkable electrical, magnetic, optical and mechanical properties. MODIGLIANI will desig a new generation of graphene-organic hybrid materials exhibiting multifunctional properties. We will gain a deep understanding of the dynamic charge transfer and interfacial electrostatic effects of graphene using responsive molecules possessing a dipole moment, thereby allowing tuneable charge injection/extraction at interfaces. The unique combination of electronic and optical properties of the graphene-organic hybrids will be exploited to develop a new generation of light-switchable transistors. The profound fundamental understanding acquired during the project will pave the way to the design of new photochromic molecules and hybrid architectures to be used as active components in fast, efficient, and highly photoresponsive FETs. To reach these ambitious objectives, MODIGLIANI will rely on a skilful combination of modelling approaches including classical force-fields, quantum chemistry, solid-state physics and device modelling and their integration in a Computational Materials Engineering platform.