Evolution of the Electronic and Optical Properties of Meta-Stable Allotropic Forms of 2D Tellurium for Increasing Number of Layers
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| Publicado en: | Nanomaterials vol. 12, no. 14 (2022), p. 2503 |
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| Otros Autores: | , |
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MDPI AG
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| Acceso en línea: | Citation/Abstract Full Text + Graphics Full Text - PDF |
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| 024 | 7 | |a 10.3390/nano12142503 |2 doi | |
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| 045 | 2 | |b d20220101 |b d20221231 | |
| 084 | |a 231543 |2 nlm | ||
| 100 | 1 | |a Grillo, Simone |u Department of Physics, University of Rome Tor Vergata and INFN, Via della Ricerca Scientifica 1, 00133 Roma, Italy | |
| 245 | 1 | |a Evolution of the Electronic and Optical Properties of Meta-Stable Allotropic Forms of 2D Tellurium for Increasing Number of Layers | |
| 260 | |b MDPI AG |c 2022 | ||
| 513 | |a Journal Article | ||
| 520 | 3 | |a In this work, ab initio Density Functional Theory calculations are performed to investigate the evolution of the electronic and optical properties of 2D Tellurium—called Tellurene—for three different allotropic forms (<inline-formula>α</inline-formula>-, <inline-formula>β</inline-formula>- and <inline-formula>γ</inline-formula>-phase), as a function of the number of layers. We estimate the exciton binding energies and radii of the studied systems, using a 2D analytical model. Our results point out that these quantities are strongly dependent on the allotropic form, as well as on the number of layers. Remarkably, we show that the adopted method is suitable for reliably predicting, also in the case of Tellurene, the exciton binding energy, without the need of computationally demanding calculations, possibly suggesting interesting insights into the features of the system. Finally, we inspect the nature of the mechanisms ruling the interaction of neighbouring Tellurium atoms helical chains (characteristic of the bulk and <inline-formula>α</inline-formula>-phase crystal structures). We show that the interaction between helical chains is strong and cannot be explained by solely considering the van der Waals interaction. | |
| 653 | |a Optical properties | ||
| 653 | |a Crystal structure | ||
| 653 | |a Evolution | ||
| 653 | |a Tellurium | ||
| 653 | |a Binding energy | ||
| 653 | |a Allotropy | ||
| 653 | |a Two dimensional analysis | ||
| 653 | |a Chains | ||
| 653 | |a Energy | ||
| 653 | |a Graphene | ||
| 653 | |a Density functional theory | ||
| 653 | |a Physical properties | ||
| 653 | |a Two dimensional models | ||
| 653 | |a Excitons | ||
| 700 | 1 | |a Pulci, Olivia |u Department of Physics, University of Rome Tor Vergata and INFN, Via della Ricerca Scientifica 1, 00133 Roma, Italy | |
| 700 | 1 | |a Marri, Ivan |u Department of Sciences and Methods for Engineering, University of Modena e Reggio Emilia, 42122 Reggio Emilia, Italy; Interdepartmental Center for Research and Services in the Field of Hydrogen Production, Storage and Use H2—MO.RE, Via Università 4, 41121 Modena, Italy | |
| 773 | 0 | |t Nanomaterials |g vol. 12, no. 14 (2022), p. 2503 | |
| 786 | 0 | |d ProQuest |t Materials Science Database | |
| 856 | 4 | 1 | |3 Citation/Abstract |u https://www.proquest.com/docview/2694041573/abstract/embedded/7BTGNMKEMPT1V9Z2?source=fedsrch |
| 856 | 4 | 0 | |3 Full Text + Graphics |u https://www.proquest.com/docview/2694041573/fulltextwithgraphics/embedded/7BTGNMKEMPT1V9Z2?source=fedsrch |
| 856 | 4 | 0 | |3 Full Text - PDF |u https://www.proquest.com/docview/2694041573/fulltextPDF/embedded/7BTGNMKEMPT1V9Z2?source=fedsrch |