Designing Materials on a Computer: From Atoms to Devices

How can we predict the behaviour of a material before it is even produced? And how can we investigate phenomena occurring at atomic scales or over timescales that are difficult to access experimentally?

Materials engineering is not based exclusively on laboratory activities. Theoretical modelling and numerical simulations play an increasingly important role, as they allow us to describe the properties of matter using the fundamental laws of physics. Scientific computing thus becomes a genuine virtual laboratory in which researchers can formulate hypotheses, interpret experimental observations and predict the behaviour of materials that have yet to be fabricated.

Different simulation methods make it possible to investigate matter from complementary perspectives. Quantum-mechanical calculations, such as density functional theory (DFT), can be used to study atomic arrangements, electron behaviour and the mechanisms of chemical reactions. Electromagnetic simulations, such as the finite-difference time-domain (FDTD) method, describe the interaction between electromagnetic radiation and nanostructured materials, allowing us to analyse light propagation, confinement and absorption.

By virtually modifying a material’s composition, atomic structure, nanostructure geometry or surface properties, researchers can compare numerous configurations and identify the most promising ones. Simulations therefore do not replace experiments but complement them: they help interpret experimental results, guide further investigations and reduce the time, cost and use of materials required.

The Semiconductor Physics and Technology (SPT) group at the Department of Innovation Engineering of the University of Salento combines theoretical modelling with experimental research to study materials and nanostructures for energy and optoelectronic applications. The examples presented will range from the interaction of light with nanowires and the properties of semiconductor materials to the atomistic processes governing the formation of zinc oxide thin films and graphene.

Through images, graphical models and accessible case studies, the audience will be taken on a journey from atoms to technological devices, discovering how the dialogue between simulation and experiment contributes to the design of the materials of the future.