Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface
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 a...
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Elsevier
2025-06-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022425000052 |
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| author | Puneet Kumar Shaw Jehan Taraporewalla Sohaib Raza Akash Kumar Rimisha Duttagupta Hafizur Rahaman Dipankar Saha |
| author_facet | Puneet Kumar Shaw Jehan Taraporewalla Sohaib Raza Akash Kumar Rimisha Duttagupta Hafizur Rahaman Dipankar Saha |
| author_sort | Puneet Kumar Shaw |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-eae034d377604b46a0518151f5dc6ca7 |
| institution | Kabale University |
| issn | 2667-0224 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj-art-eae034d377604b46a0518151f5dc6ca72025-01-19T06:26:50ZengElsevierChemical Physics Impact2667-02242025-06-0110100817Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerfacePuneet Kumar Shaw0Jehan Taraporewalla1Sohaib Raza2Akash Kumar3Rimisha Duttagupta4Hafizur Rahaman5Dipankar Saha6Department of Electronics and Communication Engineering, Institute of Engineering and Management, Kolkata, 700091, IndiaDepartment of Electrical Engineering, Indian Institute of Technology Delhi, New Delhi, 110016, IndiaDepartment of Electronics and Communication Engineering, Institute of Engineering and Management, Kolkata, 700091, IndiaDepartment of Electronics and Communication Engineering, Institute of Engineering and Management, Kolkata, 700091, IndiaDepartment of Electronics and Communication Engineering, Institute of Engineering and Management, Kolkata, 700091, IndiaSchool of VLSI Technology, Indian Institute of Engineering Science and Technology Shibpur, Howrah, 711103, IndiaDepartment of Electronics and Communication Engineering, Institute of Engineering and Management, Kolkata, 700091, India; University of Engineering and Management (UEM), Kolkata, 700160, India; Corresponding author at: Department of Electronics and Communication Engineering, Institute of Engineering and Management, Kolkata, 700091, India.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.http://www.sciencedirect.com/science/article/pii/S2667022425000052VdW heterointerfaceS-vacancy defectDensity functional theoryElectron difference densityAdsorption energy |
| spellingShingle | Puneet Kumar Shaw Jehan Taraporewalla Sohaib Raza Akash Kumar Rimisha Duttagupta Hafizur Rahaman Dipankar Saha Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface Chemical Physics Impact VdW heterointerface S-vacancy defect Density functional theory Electron difference density Adsorption energy |
| title | Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface |
| title_full | Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface |
| title_fullStr | Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface |
| title_full_unstemmed | Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface |
| title_short | Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface |
| title_sort | adsorption of mo and o at s vacancy on res2 surface of res2 mote2 vdw heterointerface |
| topic | VdW heterointerface S-vacancy defect Density functional theory Electron difference density Adsorption energy |
| url | http://www.sciencedirect.com/science/article/pii/S2667022425000052 |
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