Psi-k workshop

2D layered materials for opto-electronics: a theoretical/computational perspective


OVERVIEW

Isolating graphene for the first time in 2004, with its plethora of possible device⎯oriented appealing features, has paved the way towards the study of several new classes of layered two-dimensional (2D) materials.

In several opto-electronic applications such as those involving the solar-to energy conversion process, it is indeed extremely appealing to control the properties of well-understood 3D materials by reducing their dimensionality towards the 2D limit or, even better, to directly focus on naturally layered materials both free⎯standing and also coupled with other layered ones in order to boost the sunlight conversion efficiency. Moreover, stacked Van der Waals (vdW) heterostructures of 2D monolayers offer a unique playground to engineer the opto⎯electronic properties towards the realization of devices with different functionalities and with the availability of metallic, semiconducting, and insulating materials.

Due to their high surface to volume/ratio 2D⎯layered materials can harvest solar energy and generate electrons and holes, and they can also provide paths for the separation and diffusion of the photoexcited carriers. These are fundamental prerequisites for the realization of any photo⎯catalytic or photovoltaic cell.

The use of these emerging two-dimensional layered materials in technological applications presupposes a detailed knowledge of their chemical and physical properties. Theoretical methods and simulations play a fundamental role for the understanding and predicting these properties.

The goal of the workshop, collecting distinguished scientists in the field, will be to clarify the theoretical microscopic understanding of layered 2D Materials with a particular focus on applications in opto-electronics and solar⎯to⎯energy conversion.

An overview of the research at experimental level from experts in the field will be also given.