Project Overview

 

MODIGLIANI targets the implementation of an integrated computational approach for the engineering of highly performing nanocomposite materials and devices.

As prototypical case in order to challenge our computational approach the project MODIGLIANI will focus on the realization of graphene-based lightresponsive field-effect transistors that 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 (SAMs) of photochromic molecules. To guide synthetic and engineering efforts towards the best materials and devices, we will develop a multifaceted and multi-scale modelling platform that fully integrates the description of (i) the structural organization, from the nano- to the meso-scale, of the photoresponsive SAMs on metallic electrodes and dielectric substrates and their interfaces with graphene, and (ii) the light-triggered changes in their electronic structures at various interfaces 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.

Despite the recent advances in graphene-based electronics, several challenges need to be addressed for real applications in electronics to flourish.

MODIGLIANI will address some of these challenges by designing 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 (hereafter referred to as doping) of graphene using responsive molecules possessing a dipole moment, thereby allowing tuneable charge injection/extractionat interfaces.

Optimization of the materials characteristics will occur through the use of a light stimulus in order either to open a bandgap and/or to tune the Dirac point in graphene. 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 hopefully 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.

The complementary computational tools will be: (i) addressed by means of graphical interfaces; (ii) embedded into workflows for seemless applications using high-computing architectures; and (iii) designed to be user friendly, thereby making the whole computational machinery easily accessible to non-expert end-users from different sectors (academia and industry).