Inorganic SnIP‐Type Double Helices in Main‐Group Chemistry

Inspired by the synthesis of the first atomic‐scale double‐helix semiconductor SnIP, this study deals with the question of whether more atomistic, inorganic double‐helix compounds are accessible. With the aid of quantum chemical calculations, we have identified 31 candidates by a homoatomic substitution in MXPn, varying the Group 14 M‐element from Si to Pb, the Group 17 X‐element from F to I and replacing the pnictide (Pn) phosphorus by arsenic. The double‐helical structure of SnIP has been used as the starting model for all candidates and the electronic structure and vibrational spectra were determined within the framework of density functional theory (DFT). Varying the outer MX or the inner Pn helix led to the conclusion that iodide‐ and bromide‐containing MXPn compounds show similar structures to SnIP. Here, the calculations indicate interesting effects for electronic band‐gap tuning. For the highly polarized fluorides, a segregation of the helices to more complex MX substructures is predicted.