Electronic-structure theories allow us to simulate and predict the properties of novel materials and devices. The last 15 years have seen the development and application of techniques dedicated to the study of electronic excitations and atomic degrees of freedom.
We are now witnessing a next phase in predictive electronic-structure theories, whereby the interactions with the environment are taken into account.
Here, we focus on the interactions between a quantum object and its crystal lattice in bulk and 2D materials, taking into account spin-orbit corrections.
Some extraordinary properties of 2D materials could lead to manifold technological applications: they dissipate heat effectively due to their high thermal conductivity, they form impermeable barriers for gas and most liquids,
they can act as lubricant due to a low shear strength, they are ideal for electronic applications due to record-high electrical conductivity, and they can be used for energy storage.
However, a core effort so far has been devoted to the study of the electronic and optical properties.
Nevertheless, the experimental synthesis and characterization of new 2D materials is very challenging due to their low stability and the difficulties of producing large, defect-free samples.
In this respect, ab initio calculations – unimpeded by these experimental challenges – offer the perfect tool to predict and understand novel 2D materials including the effects of electron-phonon interactions to their electronic, optical and transport properties.
In particular, only a handful of first principles studies have been performed so far on transport in 2D materials.
In this project we have developed the computational tools, and apply them, to study transport in bulk and low-dimensional materials from first-principles.
We have investigated the impact of reduced dimensionality on the electron-phonon coupling of quantum systems.
The main scientific achievements of this Marie Sklodowska-Curie fellowship are:
(i) development and addition of finite magnetic field effects to describe drift and Hall carrier mobility in bulk and 2D materials;
(ii) development of long-range electrostatics, including dipoles and quadrupoles, in bulk and 2D materials which enables accurate interpolation of Hamiltonians, dynamical matrices, and electron-phonon matrix elements; and
(iii) the improvement of the existing 2D materials database on the Materials Cloud platform (www.materialscloud.org) via the use of a novel low-dimensional acoustic sum rule.
This Marie Sklodowska-Curie fellowship allowed the researcher to work in a university environment and group at the forefront of first-principles modelling, and in close collaboration with leading experimentalists.
The project allowed him to bloom as an independent researcher and acquire new transversal, teaching, and core skills.
Remarkably, the fellowship has enabled him to secure a permanent researcher position at UCLouvain in Belgium.
