Modifying electronic and structural properties of 2D van der Waals materials via cavity quantum vacuum fluctuations: A first-principles QEDFT study
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| Format: | Preprint |
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2025
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| author | Liu, Hang Latini, Simone Lu, I-Te Shin, Dongbin Rubio, Angel |
| author_facet | Liu, Hang Latini, Simone Lu, I-Te Shin, Dongbin Rubio, Angel |
| contents | Structuring the photon density of states and light-matter coupling in optical cavities has emerged as a promising approach to modifying the equilibrium properties of materials through strong light-matter interactions. In this article, we employ state-of-the-art quantum electrodynamical density functional theory (QEDFT) to study the modifications of the electronic and structural properties of two-dimensional (2D) van der Waals (vdW) layered materials by the cavity vacuum field fluctuations. We find that cavity photons modify the electronic density through localization along the photon polarization directions, a universal effect observed for all the 2D materials studied here. This modification of the electronic structure tunes the material properties, such as the shifting of energy valleys in monolayer h-BN and 2H-MoS$_2$, enabling tunable band gaps. Also, it tunes the interlayer spacing in bilayer 2H-MoS$_2$ and T$_\text{d}$-MoTe$_2$, allowing for adjustable ferroelectric, nonlinear Hall effect, and optical properties, as a function of light-matter coupling strength. Our findings open an avenue for engineering a broad range of 2D layered quantum materials by tuning vdW interactions through fluctuating cavity photon fields. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2507_16992 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Modifying electronic and structural properties of 2D van der Waals materials via cavity quantum vacuum fluctuations: A first-principles QEDFT study Liu, Hang Latini, Simone Lu, I-Te Shin, Dongbin Rubio, Angel Materials Science Mesoscale and Nanoscale Physics Optics Structuring the photon density of states and light-matter coupling in optical cavities has emerged as a promising approach to modifying the equilibrium properties of materials through strong light-matter interactions. In this article, we employ state-of-the-art quantum electrodynamical density functional theory (QEDFT) to study the modifications of the electronic and structural properties of two-dimensional (2D) van der Waals (vdW) layered materials by the cavity vacuum field fluctuations. We find that cavity photons modify the electronic density through localization along the photon polarization directions, a universal effect observed for all the 2D materials studied here. This modification of the electronic structure tunes the material properties, such as the shifting of energy valleys in monolayer h-BN and 2H-MoS$_2$, enabling tunable band gaps. Also, it tunes the interlayer spacing in bilayer 2H-MoS$_2$ and T$_\text{d}$-MoTe$_2$, allowing for adjustable ferroelectric, nonlinear Hall effect, and optical properties, as a function of light-matter coupling strength. Our findings open an avenue for engineering a broad range of 2D layered quantum materials by tuning vdW interactions through fluctuating cavity photon fields. |
| title | Modifying electronic and structural properties of 2D van der Waals materials via cavity quantum vacuum fluctuations: A first-principles QEDFT study |
| topic | Materials Science Mesoscale and Nanoscale Physics Optics |
| url | https://arxiv.org/abs/2507.16992 |