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| Auteurs principaux: | , , , , , , , |
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| Format: | Preprint |
| Publié: |
2026
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| Sujets: | |
| Accès en ligne: | https://arxiv.org/abs/2605.29730 |
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| _version_ | 1866916059361050624 |
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| author | Truong, Phuc-Dang Nguyen, Cao-Huu-Tai Ngo, Nguyen-Bao-Tran Huynh, Khanh-Van Minar, Jan Meevasana, Worawat Tran, Yen-Mi Vo, Trung-Phuc |
| author_facet | Truong, Phuc-Dang Nguyen, Cao-Huu-Tai Ngo, Nguyen-Bao-Tran Huynh, Khanh-Van Minar, Jan Meevasana, Worawat Tran, Yen-Mi Vo, Trung-Phuc |
| contents | 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$_{2}$ systems (M = Si, Ge, and Pb). Our results indicate that the p-SiS$_{2}$ structure is likely unstable, except for p-GeS$_{2}$ and p-PbS$_{2}$. 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$_{2}$ remains metallic, SOC drives a metal-semiconductor transition in p-PbS$_{2}$ and opening a quasi-direct band gap of about 0.475 eV. In addition, the conduction band minimum state of p-PbS$_{2}$ 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$_{2}$ and suggest that p-PbS$_{2}$ may be a promising candidate for gas-sensing applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_29730 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Spin-Orbit Coupling Effects on the Structural and Electronic Properties of Planar Pentagonal p-MS$_{2}$ (M = Si, Ge, and Pb) Truong, Phuc-Dang Nguyen, Cao-Huu-Tai Ngo, Nguyen-Bao-Tran Huynh, Khanh-Van Minar, Jan Meevasana, Worawat Tran, Yen-Mi Vo, Trung-Phuc Materials Science 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$_{2}$ systems (M = Si, Ge, and Pb). Our results indicate that the p-SiS$_{2}$ structure is likely unstable, except for p-GeS$_{2}$ and p-PbS$_{2}$. 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$_{2}$ remains metallic, SOC drives a metal-semiconductor transition in p-PbS$_{2}$ and opening a quasi-direct band gap of about 0.475 eV. In addition, the conduction band minimum state of p-PbS$_{2}$ 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$_{2}$ and suggest that p-PbS$_{2}$ may be a promising candidate for gas-sensing applications. |
| title | Spin-Orbit Coupling Effects on the Structural and Electronic Properties of Planar Pentagonal p-MS$_{2}$ (M = Si, Ge, and Pb) |
| topic | Materials Science |
| url | https://arxiv.org/abs/2605.29730 |