Strong spin-orbital coupling induced tunable electronic structures and enhanced visible-light absorption in one-dimensional RhTeI systems

Considering the demand for device miniaturization, low-dimensional materials have been widely employed in various fields due to their unique and fascinating physical and chemical properties. Here, based on first-principles calculations, we predict a novel one-dimensional (1D) RhTe 6 I 3 chain system. Our calculations indicate that a 1D RhTe 6 I 3 single chain can be prepared from its bulk counterpart by an exfoliation method and exists stably at room temperature. The 1D RhTe 6 I 3 single chain is a direct semiconductor with a moderate bandgap of 1.75 eV under a strong spin-orbital coupling (SOC) effect dominated by Te. This bandgap can be modulated by the chain number and the application of external strain. Notably, the 1D RhTe 6 I 3 single chain has a high electron mobility (1093 cm 2 V −1 s −1 ), which is one to two orders of magnitude higher than those of most previously reported 1D materials. The strong SOC effect can also enhance the visible-light absorption capacity of the 1D RhTe 6 I 3 single chain. The moderate direct bandgap, high electron mobility, excellent visible-light absorption, and strong spin-orbital coupling make 1D RhTe 6 I 3 systems ideal candidates in electronic and optoelectronic devices. We predicted unexplored 1D RhTe 6 I 3 systems with high electron mobility, excellent visible-light absorption, and strong spin-orbital coupling.