Towards planar Iodine 2D crystal materials

TL;DR

This paper proposes a new spd2 hybridization rule for 2D iodine materials, enabling stable structures with potential topological properties, expanding the understanding of halogen-based 2D materials.

Contribution

It introduces a novel hybridization model for halogen elements in 2D materials, predicting stable iodine sheets with topological electronic features under strain.

Findings

Iodine forms robust 2D sheets via spd2 hybridization.

Strain induces band inversion and topological phase transitions.

Presence of Dirac points and topological nontrivial states.

Abstract

Usually, the octet rule has limited the 2D materials by elements within groups IIIA_VA, whose outmost electrons can be considered to form hybridization orbit by s wave and p wave. The hybridization orbits can accommodate all the outmost electrons and form robust sigma bonds. Over VA group, the outmost electrons seem too abundant to be utilized in hybridization orbits. Here we show a spd2 hybridization rule, accommodating all the outmost electron of halogen elements. Each atom can be connected with contiguous atom by robust sigma bond, and carries one dangling lone-unpaired electron, implying formation of pi bond is possible. One atomic iodine layer can be robustly locked by the sigma bond, forming iodiene sheet by spd2 hybridization orbits. With application of compression strain, the pi bond forms, and the band inversion occurs simultaneously at the valence band and conductance band. Dirac points (line) and topological nontrivial points (arc or hoop) suggests the transformation of Dirac semimetal or topological semimetal happens.