Two-dimensional (2D) ferromagnetism is critical for both scientific investigation and
technological development owing to its low-dimensionality that brings in quantization of …

We present novel methods implemented within the non-equilibrium Green function code
(NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation …

Recent progress in the on-surface synthesis and characterization of nanomaterials is
facilitating the realization of new carbon allotropes, such as nanoporous graphenes …

Single-molecule devices can reach the physical limits of miniaturization and data storage
density. Employing first-principles calculations and the non-equilibrium Green's function …

Janus transition metal dichalcogenides with a built-in structural cross-plane (cp) asymmetry
have recently emerged as a new class of two-dimensional materials with a large cp dipole …

Two-dimensional semiconductors have great potential in high-performance electronic
devices. However, the common way of contacting them with metals to inject charge carriers …

Molecular junctions are promising candidates for thermoelectric devices due to the potential
to tune the electronic and thermal transport properties. However, a high figure of merit is …

Electrons in graphene can show diffraction and interference phenomena fully analogous to
light thanks to their Dirac-like energy dispersion. However, it is not clear how this optical …

One of the key issues for the use of organic radicals in high-performance molecular
electronic, spintronic and thermoelectric devices is the retention, at room temperature, of …

This review is devoted to the different techniques that have been developed to compute the
coherent transport properties of quantum nanoelectronic systems connected to electrodes …