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  • Periodic Reporting for period 1 - QUANTUMMETALINK (Quantum Metamaterials: A Theoretical and Computational Approach Towards Seamlessly Integrated Hybrid Classical/Quantum Nano-structures)
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QUANTUMMETALINK Report Summary

Project ID: 648328
Funded under: H2020-EU.1.1.

Periodic Reporting for period 1 - QUANTUMMETALINK (Quantum Metamaterials: A Theoretical and Computational Approach Towards Seamlessly Integrated Hybrid Classical/Quantum Nano-structures)

Reporting period: 2015-06-01 to 2016-11-30

Summary of the context and overall objectives of the project

The overarching aim of this project is to initiate and advance an integrated theoretical and computational research programme in an emerging area of metamaterials research, namely Quantum Metamaterials. Thus, it is commonly believed that one of the most noteworthy developments witnessed in the last decade in physical sciences and engineering is the emergence of metamaterials. Unlike ordinary materials, which are assembled at the atomic level, metamaterials are composite materials built up from artificially engineered meta-atoms and meta-molecules. The fundamental idea in this area of research is that remarkable physical properties beyond those available in naturally occurring materials can be achieved by designing the meta-constituents of the metamaterial and structuring it at a scale comparable or smaller than the optical wavelength. In this context, a new paradigm in metamaterials research emerges when the building blocks of metamaterials are quantum resonators, e.g., quantum dots (QDs), QD molecules, graphene disks coupled to interacting QDs, quantum nanowires, and quantum rings, case in which the macroscopic properties of quantum metamaterials are determined by the quantum properties of their basic constituents. We have organised this research programme along three broad, synergistically integrated themes. The first will focus on the development of a general theory of the effective, macroscopic properties of quantum metamaterials. The key challenge is to build a theoretical framework in which the macroscopic properties of quantum metamaterials are derived directly from those of their quantum building blocks. The second theme will be geared towards developing a set of numerical methods and software tools for ab initio simulations of fundamental physical properties quantum metamaterials. The foundational work pertaining to the first two themes will enable us to pursue the main objective of the third theme, which is the exploration of new science and novel applications of quantum metamaterials.

Work performed from the beginning of the project to the end of the period covered by the report and main results achieved so far

Following the general proposed methodology, the first 18 months of the project have been devoted to two main research areas: first, the development of theoretical and computational tools for modelling classical physical properties of metamaterials and second, study theoretically and computationally the quantum properties of metamaterials. As the work on the project will be advancing, these two research directions will converge towards a unified description of physical properties of quantum metamaterials. Among the main tasks performed, we note: a) developed a numerical method based on the rigorous coupled-wave analysis to model linear and nonlinear optical properties of periodically structured 2D materials (graphene and transition metal dichalcogenide materials); b) implemented this method in a code and tested it for specific photonic nanostructures of interest; developed a theoretical approach to calculate linear and nonlinear optical constant of metamaterials; c) performed numerical simulations related to second-harmonic generation in metallo-dielectric nanostructures containing nonlinear optical materials, aiming to compute linear and nonlinear optical constants of metamaterials; d) developed an FDTD code that incorporates optical nonlinearities and used it to investigate linear and nonlinear optical properties of graphene diffraction gratings; e) developed Python code for optical response of graphene nanoflakes within the tight-binding approximation; f) analysed computationally optical properties of single graphene nanoflakes and dimers made of graphene nanoflakes; g) investigated computationally quantum plasmon based sensors. The scientific outcomes of this work were reported in a series of journal and conference peer-reviewed papers as well as in several invited talks at academic institutions.

Progress beyond the state of the art and expected potential impact (including the socio-economic impact and the wider societal implications of the project so far)

We have made significant progress in all three main research areas of the project. On the theory side, we have started to develop a theoretical framework for describing the effective linear and nonlinear optical coefficients of metamaterials and the computational approaches to validate this theoretical framework. In addition, we have performed in-depth studies of the quantum physical properties of graphene nanoflakes with size of up to a few nanometers and the interaction between such quantum nanostructures. Regarding the work on numerical methods and their software implementation, we have developed a numerical approach based on the rigorous coupled-wave analysis method for modelling the linear and nonlinear optical response of photonic structures containing 2D materials, such as graphene and transition metal dichalcogenide materials. This numerical method has been implemented in a software package, which to the best of our knowledge is the first computational tool specially tailored for optical 2D materials. In addition, we have augmented an in-house developed software implementing the finite-difference time-domain method with key features that make it suitable to model quadratic and cubic optical nonlinearities (the main types of nonlinearities encountered in nonlinear optics), thus greatly enhancing its capabilities. Importantly, we are now exploring avenues to commercialize this software while making it freely available to the academic community. Finally, the theoretical and computational tools developed as part of this project have been used to investigate a series of photonic nanodevices. In particular, we studied linear and nonlinear optical properties of graphene diffraction gratings, revealing physical mechanisms that lead to orders-of-magnitude enhancement of third-harmonic generation in such optical devices, and graphene quantum plasmon based sensors.
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