First-Principles Study of Topological Nodal Line Semimetal I229-Ge<sub>48</sub> via Cluster Assembly
Group IV element-based topological semimetals (TSMs) are pivotal for next-generation quantum devices due to their ultra-high carrier mobility and low-energy consumption. However, germanium (Ge)-based TSMs remain underexplored despite their compatibility with existing semiconductor technologies. Here...
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| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-07-01
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| Series: | Nanomaterials |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2079-4991/15/14/1109 |
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| Summary: | Group IV element-based topological semimetals (TSMs) are pivotal for next-generation quantum devices due to their ultra-high carrier mobility and low-energy consumption. However, germanium (Ge)-based TSMs remain underexplored despite their compatibility with existing semiconductor technologies. Here, we propose a novel I229-Ge<sub>48</sub> allotrope constructed via bottom-up cluster assembly that exhibits a unique porous spherical Fermi surface and strain-tunable topological robustness. First-principles calculations reveal that I229-Ge<sub>48</sub> is a topological nodal line semimetal with exceptional mechanical anisotropy (Young’s modulus ratio: 2.27) and ductility (<i>B</i>/<i>G</i> = 2.21, <i>ν</i> = 0.30). Remarkably, the topological property persists under spin-orbit coupling (SOC) and tensile strain, while compressive strain induces a semiconductor transition (bandgap: 0.29 eV). Furthermore, I229-Ge<sub>48</sub> demonstrates strong visible-light absorption (10<sup>5</sup> cm<sup>−1</sup>) and a strong strain-modulated infrared response, surpassing conventional Ge allotropes. These findings establish I229-Ge<sub>48</sub> as a multifunctional platform for strain-engineered nanoelectronics and optoelectronic devices. |
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| ISSN: | 2079-4991 |