Symmetry-directed electronic and optical properties in a two-dimensional square-lattice ZnPc-MOF
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arXiv
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| Natura: | Preprint |
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2026
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| _version_ | 1866918456189779968 |
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| author | Han, Zhonghui Feng, Lanting Yu, Guodong Yuan, Shengjun |
| author_facet | Han, Zhonghui Feng, Lanting Yu, Guodong Yuan, Shengjun |
| contents | The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal dichalcogenides. This work explores a square-lattice system: the experimentally realized phthalocyanine-based metal-organic framework (ZnPc-MOF). Using group representation theory, we classify the electronic bands of ZnPc-MOF monolayer, AA- and AB-stacked bilayers, and twisted bilayers in terms of the irreducible representations (irreps) of their little groups. We find that bands in the AB-stacked bilayer remain two-fold degenerate along the $Y$ and $Y^{\prime}$ high-symmetry lines, as a consequence of the sole presence of two-dimensional irreps along these directions. We further derive optical transition selection rules to interpret the optical conductivity, revealing pronounced polarization-dependent optical responses. Additionally, we investigate the quasicrystalline electronic states in the 45$^{\circ}$ twisted bilayer (ZnPc-MOF quasicrystal) using the resonant coupling Hamiltonian. Compared to graphene quasicrystals, ZnPc-MOF quasicrystal exhibits weaker resonant coupling strengths, yet its quasicrystalline states lie closer to the Fermi energy, suggesting a greater contribution to low-energy electronic phenomena. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2603_10482 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Symmetry-directed electronic and optical properties in a two-dimensional square-lattice ZnPc-MOF Han, Zhonghui Feng, Lanting Yu, Guodong Yuan, Shengjun Materials Science The electronic structure of materials is fundamentally governed by their crystal symmetry. While most research on two-dimensional materials has focused on hexagonal lattices, such as graphene, hexagonal boron nitride, and transition metal dichalcogenides. This work explores a square-lattice system: the experimentally realized phthalocyanine-based metal-organic framework (ZnPc-MOF). Using group representation theory, we classify the electronic bands of ZnPc-MOF monolayer, AA- and AB-stacked bilayers, and twisted bilayers in terms of the irreducible representations (irreps) of their little groups. We find that bands in the AB-stacked bilayer remain two-fold degenerate along the $Y$ and $Y^{\prime}$ high-symmetry lines, as a consequence of the sole presence of two-dimensional irreps along these directions. We further derive optical transition selection rules to interpret the optical conductivity, revealing pronounced polarization-dependent optical responses. Additionally, we investigate the quasicrystalline electronic states in the 45$^{\circ}$ twisted bilayer (ZnPc-MOF quasicrystal) using the resonant coupling Hamiltonian. Compared to graphene quasicrystals, ZnPc-MOF quasicrystal exhibits weaker resonant coupling strengths, yet its quasicrystalline states lie closer to the Fermi energy, suggesting a greater contribution to low-energy electronic phenomena. |
| title | Symmetry-directed electronic and optical properties in a two-dimensional square-lattice ZnPc-MOF |
| topic | Materials Science |
| url | https://arxiv.org/abs/2603.10482 |