Academic Journal
Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface
| العنوان: | Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface |
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| المؤلفون: | Puneet Kumar Shaw, Jehan Taraporewalla, Sohaib Raza, Akash Kumar, Rimisha Duttagupta, Hafizur Rahaman, Dipankar Saha |
| المصدر: | Chemical Physics Impact, Vol 10, Iss , Pp 100817- (2025) |
| بيانات النشر: | Elsevier, 2025. |
| سنة النشر: | 2025 |
| المجموعة: | LCC:Physics LCC:Chemistry |
| مصطلحات موضوعية: | VdW heterointerface, S-vacancy defect, Density functional theory, Electron difference density, Adsorption energy, Physics, QC1-999, Chemistry, QD1-999 |
| الوصف: | 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 based van der Waals (vdW) heterointerfaces have emerged as suitable candidates for ultra-low power nanoelectric devices. In this work, employing density functional theory (DFT), the monolayer ReS2/monolayer MoTe2 vdW heterostructure with Sulfur vacancy is studied to examine various ground state electronic properties. Here, we emphasize the changes in effective band gap owing to defect-induced states as well as modulation of the energy gap value with Molybdenum (Mo) and Oxygen (O) adsorption at the defect site. Nanoscaled devices based on atom-thin 2D layered materials, exhibit promising switching between non-conducting and conducting states. Therefore, determining the role of defect-induced states and the adsorption of atoms/molecules on surfaces is crucial. Moreover, 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 the adsorption energy of adatoms binding at the defect site. |
| نوع الوثيقة: | article |
| وصف الملف: | electronic resource |
| اللغة: | English |
| تدمد: | 2667-0224 |
| Relation: | http://www.sciencedirect.com/science/article/pii/S2667022425000052; https://doaj.org/toc/2667-0224 |
| DOI: | 10.1016/j.chphi.2025.100817 |
| URL الوصول: | https://doaj.org/article/eae034d377604b46a0518151f5dc6ca7 |
| رقم الانضمام: | edsdoj.034d377604b46a0518151f5dc6ca7 |
| قاعدة البيانات: | Directory of Open Access Journals |
Full Text Finder | تدمد: | 26670224 |
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| DOI: | 10.1016/j.chphi.2025.100817 |