Insights into the optoelectronic behaviour of heteroatom doped diamond-shaped graphene quantum dots.

In this study we aim to manipulate the optoelectronic and photoluminescence properties of diamond-shaped graphene quantum dots (DSGQDs) in order to make them suitable for solar cells and photovoltaic devices. Using DFT and performing many-body effects studies, we investigate the impact of N, B, O, P and S heteroatom doping on DSGQDs in three different positions, namely the zigzag edge, the armchair corner and the surface, in order to identify the most appropriate and promising configurations. All the doped GQDs are found to be chemically stable making it possible to realize them experimentally.

Complex magnetism of the two-dimensional antiferromagnetic GeF: from a Néel spin-texture to a potential antiferromagnetic skyrmion.

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (GeF). The Fluorine atoms are highly electronegative, which induces magnetism and breaks inversion symmetry, triggering thereby a finite and strong Dzyaloshinskii-Moriya interaction (DMI). The magnetic exchange interactions are of antiferromagnetic nature among the first, second and third neighbors, which leads to magnetic frustration.