Phosphorene analogues: isoelectronic two-dimensional group-IV monochalcogenides with orthorhombic structure

TL;DR

This study systematically investigates the structural, electronic, and optical properties of group-IV monochalcogenides, revealing their semiconducting nature, tunable bandgaps, and multiple valleys, highlighting their potential as phosphorene analogues.

Contribution

The paper provides a comprehensive first-principles analysis of group-IV monochalcogenides, demonstrating their semiconducting properties and electronic features across different dimensionalities, which was previously unexplored.

Findings

All studied materials are semiconductors with tunable bandgaps.

They exhibit multiple valleys in their electronic band structures.

Spin-orbit splitting ranges from 19 to 86 meV.

Abstract

The group-IV monochalcogenides SnS, GeS, SnSe and GeSe form a family within the wider group of semiconductor `phosphorene analogues'. Here, we used first principles calculations to investigate systematically their structural, electronic and optical properties, analysing the changes associated with the reduction of dimensionality, from bulk to monolayer or bilayer form. We show that all those binary phosphorene analogues are semiconducting, with bandgap energies covering part of the infra-red and visible range, and in most cases higher than phosphorene. Further, we found that they have multiple valleys in the valence and conduction band, with spin-orbit splitting of the order of 19-86 meV.