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| Format: | Preprint |
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2025
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| Online Access: | https://arxiv.org/abs/2512.17069 |
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| _version_ | 1866915685732450304 |
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| author | Yang, Ziao Nwaogbo, Chidiebere I. |
| author_facet | Yang, Ziao Nwaogbo, Chidiebere I. |
| contents | Kagome lattice bilayers offer unique opportunities for engineering electronic properties through interlayer stacking and strain. We report a comprehensive first-principles study of Pd$_3$O$_2$Cl$_2$ kagome bilayers, examining four stacking configurations (AA, AA$'$, AB, AB$'$). Our calculations reveal dramatic stacking-dependent band gap modulation from 0.08 to 0.76~eV, with the AB$'$ configuration being the most thermodynamically stable. All stackings exhibit robust mechanical stability with Young's moduli of 54.82-61.97~N/m and ductile behavior suitable for flexible electronics. Carrier effective masses show significant stacking dependence, ranging from 2.39-6.35~$m_0$ for electrons and 0.67-1.55~$m_0$ for holes. Strain engineering of the AB$'$ bilayer demonstrates non-monotonic band gap tuning and asymmetric modulation of carrier masses, with hole effective masses showing stronger strain sensitivity. These results establish Pd$_3$O$_2$Cl$_2$ bilayers as a promising platform for strain-engineered kagome-based quantum devices, where stacking order and mechanical deformation provide complementary control over electronic transport. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_17069 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Tunable Electronic Transport in Pd$_3$O$_2$Cl$_2$ Kagome Bilayers: Interplay of Stacking Configuration and Strain Yang, Ziao Nwaogbo, Chidiebere I. Materials Science Kagome lattice bilayers offer unique opportunities for engineering electronic properties through interlayer stacking and strain. We report a comprehensive first-principles study of Pd$_3$O$_2$Cl$_2$ kagome bilayers, examining four stacking configurations (AA, AA$'$, AB, AB$'$). Our calculations reveal dramatic stacking-dependent band gap modulation from 0.08 to 0.76~eV, with the AB$'$ configuration being the most thermodynamically stable. All stackings exhibit robust mechanical stability with Young's moduli of 54.82-61.97~N/m and ductile behavior suitable for flexible electronics. Carrier effective masses show significant stacking dependence, ranging from 2.39-6.35~$m_0$ for electrons and 0.67-1.55~$m_0$ for holes. Strain engineering of the AB$'$ bilayer demonstrates non-monotonic band gap tuning and asymmetric modulation of carrier masses, with hole effective masses showing stronger strain sensitivity. These results establish Pd$_3$O$_2$Cl$_2$ bilayers as a promising platform for strain-engineered kagome-based quantum devices, where stacking order and mechanical deformation provide complementary control over electronic transport. |
| title | Tunable Electronic Transport in Pd$_3$O$_2$Cl$_2$ Kagome Bilayers: Interplay of Stacking Configuration and Strain |
| topic | Materials Science |
| url | https://arxiv.org/abs/2512.17069 |