Exploring charge density distribution and electronic properties of hybrid organic-germanium layers.
| Autor: | Bento de Oliveira F; Universidade Federal de Goiás, Institute of Physics, Campus Samambaia, 74690-900 Goiânia, Goiás, Brazil., Lima EN; Universidade Federal de Rondonópolis, ICEN, Rondonópolis, Mato Grosso, Brazil., da Silva MC; Université de Lorraine, CNRS, LPCT, F-54000 Nancy, France., da Rosa AL; Universidade Federal de Goiás, Institute of Physics, Campus Samambaia, 74690-900 Goiânia, Goiás, Brazil and Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany., Frauenheim T; Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359 Bremen, Germany and Beijing Computational Science Research Center, ZPark II, Beijing 100193, China and Shenzhen JL Computational Science and Applied Research Institute, Longhua District, Shenzhen 518110, China. |
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| Jazyk: | angličtina |
| Zdroj: | Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2020 Oct 07; Vol. 22 (38), pp. 22055-22065. |
| DOI: | 10.1039/d0cp03024d |
| Abstrakt: | Band gap tuning and dielectric properties of small organic ligands adsorbed on bidimensional germanium monolayers (germanene) have been investigated using first-principles calculations. We show that the adsorption of these small groups retains the initially stable free-standing pristine buckled structure form. Charge density and chemical bonding analyses show that the ligands are chemisorbed on the germanium layers. Finally, we demonstrate that the dielectric properties of the bare and ligand adsorbed germanene have a large anisotropy. Our findings of a finite gap open a path for the rational design of nanostructures with possible applications in biosensors and solar cells. |
| Databáze: | MEDLINE |
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