Excitonic response in TMD heterostructures from first-principles: impact of stacking, twisting, and interlayer distance
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arXiv
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2024
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| author | Reho, R. Botello-Méndez, A. R. Sangalli, D. Verstraete, M. J. Zanolli, Zeila |
| author_facet | Reho, R. Botello-Méndez, A. R. Sangalli, D. Verstraete, M. J. Zanolli, Zeila |
| contents | Van der Waals heterostructures of two-dimensional transition metal dichalcogenides provide a unique platform to engineer optoelectronic devices tuning their optical properties via stacking, twisting, or straining. Using ab initio Many-Body Perturbation Theory, we predict the electronic and optical (absorption and photoluminescence spectra) properties of MoS$_2$/WS$_2$ and MoSe$_2$/WSe$_2$ hetero-bilayers with different stacking and twisting. We analyse the valley splitting and optical transitions, and explain the enhancement or quenching of the inter- and intra-layer exciton states. Contrary to established models, that focus on transitions near the high-symmetry point K, our results include all possible transitions across the Brillouin Zone. This result, for a twisted Se-based heterostructures, in an interlayer exciton with significant electron density in both layers and a mixed intralayer exciton distributed over both MoSe$_2$ and WSe$_2$. We propose that it should be possible to produce an inverted order of the excitonic states in some MoSe$_2$/WSe$_2$ heterostructures, where the energy of the intralayer WSe$_2$ exciton is lower than that in MoSe$_2$. We predict the variability of the exciton peak positions ($\sim$100 meV) and the exciton radiative lifetimes, from pico- to nano-seconds, and even micro-seconds in twisted bilayers. The control of exciton energies and lifetimes paves the way towards applications in quantum information technologies and optical sensing. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2404_17182 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Excitonic response in TMD heterostructures from first-principles: impact of stacking, twisting, and interlayer distance Reho, R. Botello-Méndez, A. R. Sangalli, D. Verstraete, M. J. Zanolli, Zeila Mesoscale and Nanoscale Physics Van der Waals heterostructures of two-dimensional transition metal dichalcogenides provide a unique platform to engineer optoelectronic devices tuning their optical properties via stacking, twisting, or straining. Using ab initio Many-Body Perturbation Theory, we predict the electronic and optical (absorption and photoluminescence spectra) properties of MoS$_2$/WS$_2$ and MoSe$_2$/WSe$_2$ hetero-bilayers with different stacking and twisting. We analyse the valley splitting and optical transitions, and explain the enhancement or quenching of the inter- and intra-layer exciton states. Contrary to established models, that focus on transitions near the high-symmetry point K, our results include all possible transitions across the Brillouin Zone. This result, for a twisted Se-based heterostructures, in an interlayer exciton with significant electron density in both layers and a mixed intralayer exciton distributed over both MoSe$_2$ and WSe$_2$. We propose that it should be possible to produce an inverted order of the excitonic states in some MoSe$_2$/WSe$_2$ heterostructures, where the energy of the intralayer WSe$_2$ exciton is lower than that in MoSe$_2$. We predict the variability of the exciton peak positions ($\sim$100 meV) and the exciton radiative lifetimes, from pico- to nano-seconds, and even micro-seconds in twisted bilayers. The control of exciton energies and lifetimes paves the way towards applications in quantum information technologies and optical sensing. |
| title | Excitonic response in TMD heterostructures from first-principles: impact of stacking, twisting, and interlayer distance |
| topic | Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2404.17182 |