RESUMO
In this paper, we investigate the optical, electronic, vibrational, and excitonic properties of four two-dimensional ß -pnictogen materials-nitrogenene, phosphorene, arsenene, and antimonene-via density functional theory calculations and the Bethe-Salpeter equation. These materials possess indirect gaps with significant exciton binding energies, demonstrating isotropic behavior under circular light polarization and anisotropic behavior under linear polarization by absorbing light within the visible solar spectrum (except for nitrogenene). Furthermore, we observed that Raman frequencies red-shift in heavier pnictogen atoms aligning with experimental observations; simultaneously, quasi-particle effects notably influence the linear optical response intensively. These monolayers' excitonic effects lead to optical band gaps optimized for solar energy harvesting, positioning them as promising candidates for advanced optoelectronic device applications.
RESUMO
Understanding the phenomena that lead to the formation of a specific helicity in helical polymers remains a challenge even today. Various polymers have been shown to assume different helical screw-senses depending on different stimuli. Acid-base chiral amines, for example, can induce helical conformations on cis-transoid poly(4-carboxyphenyl)acetylene yielding high-intensity circular dichroism signals. There have been many experimental attempts to elucidate the driving forces involved, but the induction process remains unclear. Here, we investigate the mechanism of helical polymer formation by both Molecular Dynamics (MD) and Density Functional Theory (DFT) approaches. We find that DFT calculations and the dissociation energies between 4 monomer polymers and amines show a clear trend in the affinity of R and S conformers with clockwise and counterclockwise polymer screw-senses, respectively. The charge analysis revealed that the local charge transfer effect plays a crucial role that leads to the helical polymer-amine induction.