Atomic and Electronic Structure of Strongly Charged Domain Walls in van der Waals α-In$_2$Se$_3$
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arXiv
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| Autori principali: | , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2026
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| _version_ | 1866908991287721984 |
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| author | Nolan, Gillian Han, Edmund Nahid, Shahriar Muhammad Carmichael, Patrick van der Zande, Arend M. Schleife, André Huang, Pinshane Y. |
| author_facet | Nolan, Gillian Han, Edmund Nahid, Shahriar Muhammad Carmichael, Patrick van der Zande, Arend M. Schleife, André Huang, Pinshane Y. |
| contents | Here, we use atomic resolution scanning transmission electron microscopy (STEM) and first principles calculations to study the atomic and electronic structure of strongly charged domain walls in $α$-In$_2$Se$_3$. STEM imaging and density functional theory (DFT) show that head-to-head (HH) domain walls contain a layer of nonpolar $β$-In$_2$Se$_3$, whereas tail-to-tail (TT) domain walls are atomically abrupt. We apply 4D STEM and multislice electron ptychography to map ferroelectric domains in 2D and 3D, showing that nearly $180^\circ$ domain walls exhibit complex, curved 3D structures that differ from ideal $180^\circ$ structures. Band structure calculations show localized conducting states within a $\sim$ 1 nm thick layer at both HH and TT domain walls, such as a midgap state at the $β$ layer of the HH domain wall. These properties make strongly charged domain walls in $α$-In$_2$Se$_3$ excellent candidates for realizing 2D electron or hole gases and domain wall engineering in van der Waals ferroelectrics. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_19137 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Atomic and Electronic Structure of Strongly Charged Domain Walls in van der Waals α-In$_2$Se$_3$ Nolan, Gillian Han, Edmund Nahid, Shahriar Muhammad Carmichael, Patrick van der Zande, Arend M. Schleife, André Huang, Pinshane Y. Materials Science Here, we use atomic resolution scanning transmission electron microscopy (STEM) and first principles calculations to study the atomic and electronic structure of strongly charged domain walls in $α$-In$_2$Se$_3$. STEM imaging and density functional theory (DFT) show that head-to-head (HH) domain walls contain a layer of nonpolar $β$-In$_2$Se$_3$, whereas tail-to-tail (TT) domain walls are atomically abrupt. We apply 4D STEM and multislice electron ptychography to map ferroelectric domains in 2D and 3D, showing that nearly $180^\circ$ domain walls exhibit complex, curved 3D structures that differ from ideal $180^\circ$ structures. Band structure calculations show localized conducting states within a $\sim$ 1 nm thick layer at both HH and TT domain walls, such as a midgap state at the $β$ layer of the HH domain wall. These properties make strongly charged domain walls in $α$-In$_2$Se$_3$ excellent candidates for realizing 2D electron or hole gases and domain wall engineering in van der Waals ferroelectrics. |
| title | Atomic and Electronic Structure of Strongly Charged Domain Walls in van der Waals α-In$_2$Se$_3$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2601.19137 |