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| Autori principali: | , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2405.19927 |
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| _version_ | 1866911894450733056 |
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| author | Shaw, Puneet Kumar Taraporewalla, Jehan Raza, Sohaib Kumar, Akash Duttagupta, Rimisha Rahaman, Hafizur Saha, Dipankar |
| author_facet | Shaw, Puneet Kumar Taraporewalla, Jehan Raza, Sohaib Kumar, Akash Duttagupta, Rimisha Rahaman, Hafizur Saha, Dipankar |
| contents | Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D) materials and van der Waals (vdW) heterointerface of those have emerged as suitable candidates for such ultra-low power nanoelectric devices. In this work, employing density functional theory (DFT), the monolayer ReS2 / monolayer MoTe2 vdW heterostructure with Sulphur vacancy is studied to examine various ground state electronic properties. Changes in effective band gap owing to defect-induced states and modulation of the energy gap value with Molybdenum (Mo) and Oxygen (O) adsorption at the defect site are examined. Since two-dimensional (2D) material based nanoscaled devices exhibit promising switching between non-conducting and conducting states, determining the role of defect-induced states and the adsorption of atoms/molecules on surfaces is crucial. Here, a detailed theoretical study to determine surface properties and relative energetic stability of the vdW heterostructures is carried out. The charge re-distribution between the constituent layers is also analyzed by obtaining Electron Difference Density (EDD) for different heterointerfaces. Nonetheless, the efficacy of switching between non-conducting and conducting states is assessed based on adsorption energy of adatoms binding at the defect site. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2405_19927 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface Shaw, Puneet Kumar Taraporewalla, Jehan Raza, Sohaib Kumar, Akash Duttagupta, Rimisha Rahaman, Hafizur Saha, Dipankar Materials Science Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D) materials and van der Waals (vdW) heterointerface of those have emerged as suitable candidates for such ultra-low power nanoelectric devices. In this work, employing density functional theory (DFT), the monolayer ReS2 / monolayer MoTe2 vdW heterostructure with Sulphur vacancy is studied to examine various ground state electronic properties. Changes in effective band gap owing to defect-induced states and modulation of the energy gap value with Molybdenum (Mo) and Oxygen (O) adsorption at the defect site are examined. Since two-dimensional (2D) material based nanoscaled devices exhibit promising switching between non-conducting and conducting states, determining the role of defect-induced states and the adsorption of atoms/molecules on surfaces is crucial. Here, a detailed theoretical study to determine surface properties and relative energetic stability of the vdW heterostructures is carried out. The charge re-distribution between the constituent layers is also analyzed by obtaining Electron Difference Density (EDD) for different heterointerfaces. Nonetheless, the efficacy of switching between non-conducting and conducting states is assessed based on adsorption energy of adatoms binding at the defect site. |
| title | Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface |
| topic | Materials Science |
| url | https://arxiv.org/abs/2405.19927 |