Spin-Orbit Coupling Effects on the Structural and Electronic Properties of Planar Pentagonal p-MS$_{2}$ (M = Si, Ge, and Pb)
Abstract
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to investigate SOC effects in p-MS systems (M = Si, Ge, and Pb). Our results indicate that the p-SiS structure is likely unstable, except for p-GeS and p-PbS. A detailed j-resolved (total angular momentum) orbital analysis reveals that SOC enhances electronic localization, leading to a slight structural contraction and a reconstruction of electronic states near the Fermi level, this effect becoming stronger for heavier M atoms. While p-GeS remains metallic, SOC drives a metal-semiconductor transition in p-PbS and opening a quasi-direct band gap of about 0.475 eV. In addition, the conduction band minimum state of p-PbS exhibits pronounced anisotropy along the S-S bonds. These findings provide insight into SOC-driven structural and electronic reconstruction in planar pentagonal chalcogenides p-MS and suggest that p-PbS may be a promising candidate for gas-sensing applications.
Cite
@article{arxiv.2605.29730,
title = {Spin-Orbit Coupling Effects on the Structural and Electronic Properties of Planar Pentagonal p-MS$_{2}$ (M = Si, Ge, and Pb)},
author = {Phuc-Dang Truong and Cao-Huu-Tai Nguyen and Nguyen-Bao-Tran Ngo and Khanh-Van Huynh and Jan Minar and Worawat Meevasana and Yen-Mi Tran and Trung-Phuc Vo},
journal= {arXiv preprint arXiv:2605.29730},
year = {2026}
}