Based on first-principles calculations, we studied the functionalization of the MgCl₂ monolayer with nonmetal (NM) and transition-metal (TM) atoms.

A detailed study involving non-metallic atoms (boron, nitrogen and carbon atoms) adsorbed on magnesium chloride (MgCl₂) monolayers has been performed by density functional theory.

Organic compounds have been employed in developing new green energy solutions with good cost-efficiency compromise, such as photovoltaics. The light-harvesting process in these applications is a crucial feature that still needs improvements. Here, we studied natural dyes to propose an alternative for enhancing the light-harvesting capability of photovoltaics. We performed density functional theory calculations to investigate the electronic and optical properties of the four natural dyes found in achiote seeds (Bixa orellana L.). Different DFT functionals, and basis sets, were used to calculate the electronic and optical properties of the bixin, norbixin, and their trans-isomers (molecules present in Bixa orellana L.). We observed that the planarity of the molecules and their similar extension for the conjugation pathways provide substantially delocalized wavefunctions of the frontier orbitals and similar values for their energies. Our findings also revealed a strong absorption peak in the blue region and an absorption band over the visible spectrum. These results indicate that Bixa orellana L. molecules can be good candidates for improving light-harvesting in photovoltaics.

Armchair-edged nanoribbons derived from a two-dimensional polyaniline sheet with C₃N stoichiometry were investigated using simulations based on Density Functional Theory. The nanoribbon width and the presence of nitrogen atoms at the edges play a crucial role in determining their electronic and transport properties. Contrary to previous assumptions, these nanoribbons can exhibit either magnetic metallic or half-metallic behavior, depending on their width. Transport calculations for these non-passivated nanoribbons reveal distinct conduction regimes, highlighting their potential for organic electronic applications. Edge passivation with non-metallic elements was also examined, showing that electronic properties can be effectively tuned by modifying edge configurations. As a result, metallic, half-metallic, and semiconducting behaviors can be achieved, along with suppression of magnetism in some cases. Comparative analysis underscores significant variations in electronic properties, emphasizing that precise structural control is essential for designing advanced electronic and spintronic devices based on two-dimensional C₃N materials.