Quasiparticle effects and strong excitonic features in exfoliable 1D semiconducting materials
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866917002866589696 |
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| author | Grillo, Simone Cignarella, Chiara Bechstedt, Friedhelm Gori, Paola Palummo, Maurizia Campi, Davide Marzari, Nicola Pulci, Olivia |
| author_facet | Grillo, Simone Cignarella, Chiara Bechstedt, Friedhelm Gori, Paola Palummo, Maurizia Campi, Davide Marzari, Nicola Pulci, Olivia |
| contents | We report a comprehensive first-principles study of the electronic and optical properties of recently identified exfoliable one-dimensional semiconducting materials, focusing on chalcogenide-based atomic chains derived from van der Waals-bonded bulk crystals. Specifically, we investigate covalently bonded S3 and Te3 chains, and polar-bonded As2S3 and Bi2Te3 chains, using a fully first-principles approach that combines density-functional theory (DFT), density-functional perturbation theory (DFPT), and many-body perturbation theory within the GW approximation and Bethe-Salpeter equation (BSE). Our vibrational analysis shows that freestanding isolated wires remain dynamically stable, with the zone-center optical phonon modes leading to infrared activity. The main finding of this study is the presence of very strong exciton binding energies (1-3 eV), which make these novel 1D materials ideal platforms for room-temperature excitonic applications. Interestingly, the exciton character remains Wannier-Mott-like, as indicated by average electron-hole separations larger than the lattice constant. Notably, the optical gaps of these materials span a wide range - from infrared (0.8 eV, Bi2Te3), through visible spectrum (yellow: 2.17 eV, Te3; blue: 2.71 eV, As2S3), up to ultraviolet (4.07 eV, S3) - highlighting their versatility for broadband optoelectronic applications. Our results offer a detailed, many-body perspective on the optoelectronic behavior of these low-dimensional materials and underscore their potential for applications in next-generation nanoscale optoelectronic devices. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2510_09194 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quasiparticle effects and strong excitonic features in exfoliable 1D semiconducting materials Grillo, Simone Cignarella, Chiara Bechstedt, Friedhelm Gori, Paola Palummo, Maurizia Campi, Davide Marzari, Nicola Pulci, Olivia Materials Science Mesoscale and Nanoscale Physics We report a comprehensive first-principles study of the electronic and optical properties of recently identified exfoliable one-dimensional semiconducting materials, focusing on chalcogenide-based atomic chains derived from van der Waals-bonded bulk crystals. Specifically, we investigate covalently bonded S3 and Te3 chains, and polar-bonded As2S3 and Bi2Te3 chains, using a fully first-principles approach that combines density-functional theory (DFT), density-functional perturbation theory (DFPT), and many-body perturbation theory within the GW approximation and Bethe-Salpeter equation (BSE). Our vibrational analysis shows that freestanding isolated wires remain dynamically stable, with the zone-center optical phonon modes leading to infrared activity. The main finding of this study is the presence of very strong exciton binding energies (1-3 eV), which make these novel 1D materials ideal platforms for room-temperature excitonic applications. Interestingly, the exciton character remains Wannier-Mott-like, as indicated by average electron-hole separations larger than the lattice constant. Notably, the optical gaps of these materials span a wide range - from infrared (0.8 eV, Bi2Te3), through visible spectrum (yellow: 2.17 eV, Te3; blue: 2.71 eV, As2S3), up to ultraviolet (4.07 eV, S3) - highlighting their versatility for broadband optoelectronic applications. Our results offer a detailed, many-body perspective on the optoelectronic behavior of these low-dimensional materials and underscore their potential for applications in next-generation nanoscale optoelectronic devices. |
| title | Quasiparticle effects and strong excitonic features in exfoliable 1D semiconducting materials |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2510.09194 |