Chirality Effects and Semiconductor versus Metallic Nature in Halide Nanotubes
| Autor: | Costanza Borghesi, Giacomo Tanzi Marlotti, Enric Canadell, Giacomo Giorgi, Riccardo Rurali |
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| Přispěvatelé: | Ministerio de Ciencia e Innovación (España), Agencia Estatal de Investigación (España), Ministerio de Ciencia, Innovación y Universidades (España), Generalitat de Catalunya, Ministero dell'Istruzione, dell'Università e della Ricerca, Università degli Studi di Perugia, Canadell, Enric, Giorgi, Giacomo, Rurali, Riccardo |
| Jazyk: | angličtina |
| Rok vydání: | 2023 |
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| Popis: | A density functional theory study of the electronic structure of nanostructures based on the hexagonal layers of LuI3 is reported. Both bulk and slabs with one to three layers exhibit large and indirect bandgaps. Different families of nanotubes can be generated from these layers. Semiconducting nanotubes of two different chiralities have been studied. The direct or indirect nature of the optical gaps depends on the chirality, and a simple rationalization of this observation based on band folding arguments is provided. Remarkably, a metastable form of the armchair LuI3 nanotubes can be obtained under a structural rearrangement such that some iodine atoms are segregated toward the center of the nanotube forming chains of dimerized iodines. These nanotubes having an Lu2NI5N backbone are predicted to be metallic and should be immune toward a Peierls distortion. The iodine chains in the inner part of the nanotubes are weakly bound to the backbone so that it should be possible to remove these chains to generate a new series of neutral Lu2NI5N nanotubes which could exhibit interesting magnetic behavior. Because the LuI3 structure occurs for a large number of lanthanide and actinide trihalides, a tuning of the optical, transport, and probably magnetic properties of these new families of nanotubes can be a challenging prospect for future experimental studies. E.C. and R.R. acknowledge financial support by MCIN/AEI/10.13039/501100011033 under Grants PID2020-119777GB-I00 and PGC2018-096955-B-C44, the Severo Ochoa Centres of Excellence Program under Grant CEX2019-000917-S, and the Generalitat de Catalunya under Grant 2021 SGR 01519. We thank the Centro de Supercomputación de Galicia (CESGA) for the use of their computational resources and Gerard Tobias and Belén Ballesteros for useful discussions. G.G. thanks the European Union - NextGenerationEU under the Italian Ministry of University and Research (MUR) National Innovation Ecosystem Grant ECS00000041 - VITALITY for funding and acknowledges Università degli Studi di Perugia and MUR for support within the project Vitality. C.B. and G.G. acknowledge ISCRA B and C initiatives for awarding access to computing resources on m100 at CINECA SuperComputer Center, Italy. With funding from the Spanish government through the ‘Severo Ochoa Centre of Excellence’ accreditation (CEX2019-000917-S). |
| Databáze: | OpenAIRE |
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