Predicting the Energetic Stabilization of Janus-MoSSe/AlN Heterostructures: A DFT Study
| Autor: | Ramiro M. dos Santos, Luiz Antonio Ribeiro Junior, Marcelo Lopes Pereira Junior, Luiz F. Roncaratti |
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| Rok vydání: | 2020 |
| Předmět: |
J.2
Materials science General Physics and Astronomy FOS: Physical sciences 02 engineering and technology I.6 010402 general chemistry 01 natural sciences symbols.namesake Mesoscale and Nanoscale Physics (cond-mat.mes-hall) Reactivity (chemistry) Janus Physical and Theoretical Chemistry Condensed Matter - Materials Science Condensed Matter - Mesoscale and Nanoscale Physics Materials Science (cond-mat.mtrl-sci) Heterojunction Interaction energy 021001 nanoscience & nanotechnology 00-xx 0104 chemical sciences Chemical species Chemical physics symbols Density functional theory van der Waals force 0210 nano-technology |
| DOI: | 10.48550/arxiv.2008.05675 |
| Popis: | The packing mechanisms between Janus-MoSSe and Aluminum-Nitride (AlN) sheets were systematically investigated by using Density Function Theory calculations. Results show that the stabilization (packing) energies vary from -35.5 up to -17.5 meV depending on the chemical species involved in the interface. The packing energies were obtained using the improved Lennard-Jones (ILJ) potential. The SeMoS/AlN heterostructures, when the MoS face is interacting with the AlN sheet, presented the lowest packing energies due to the sulfur's higher degree of reactivity. Importantly, the calculated bandgap values ranged within the interval 1.61-1.87 eV, which can be interesting for photovoltaic applications. Comment: 11 pages, 5 figures, and 3 tables |
| Databáze: | OpenAIRE |
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