Rolling up two-dimensional layers of silicon sulfide: Dimerization effects and negative strain energy in silicon monosulfide nanotubes

Resumen del trabajo presentado al APS March Meeting, celebrado de forma virtual del 13 al 19 de marzo de 2021.We investigatenanotubes of two-dimensional materials isoelectronic to phosphorene by rolling up the recently discovered layers of silicon monosulfide, in phasesthat in order of decreasing stability are labeled as P mma and β [1-3]. We find that the nanotubes of thick layer P mma silicon monosulfide grownaround 1 nm in diameter are stable at room temperature. The nanotubes having small diameters show metallic character, and with increasingdiameter, they become semiconductors because gaps are open by the dimerization of the silicon-silicon distances. Lying at higher energy, we alsofind that the β SiS monolayer nanotubes are stable with negative strain energy, similar to imogolite nanotubes. The theoretical thermal stability ofthese two types of silicon monosulfide nanotubes showing such intriguing properties would request further to investigate procedures for theirnovel synthesis by experimentalists.Project PID2019-105488GB-I00 of the Spanish MICINN, and Project No. IT1246-19 of the Gobierno Vasco-UPV/EHU.Peer reviewe