Computational predictions for single chain chalcogenide-based one-dimensional materials

Exfoliation of multilayered materials has led to an abundance of new two-dimensional (2D) materials and to their fabrication by other means. These materials have shown exceptional promise for many applications. In a similar fashion, we can envision starting with crystalline polymeric (multichain) materials and exfoliate single-chain, one-dimensional (1D) materials that may also prove useful. We use electronic structure methods to elucidate the properties of such 1D materials: individual chains of chalcogens, of silicon dichalcogenides and of sulfur nitrides. The results indicate reasonable exfoliation energies in the case of polymeric three-dimensional (3D) materials. Quantum confinement effects lead to large band gaps and large exciton binding energies. The effects of strain are quantified and heterojunction band offsets are determined. Possible applications would entail 1D materials on 3D or 2D substrates.