First-principles study of a molecular adsorption of fluorine on monolayer MoS2
We have performed density functional theory (DFT) based first-principles calculations to study the stability, geometrical structures and electronic properties of pure monolayer Molybdenum disulphide (MoS2) and Fluorine (F2) adsorbed monolayer MoS2 within the DFT-D2 level of approximations. Present...
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| Format: | Article |
| Language: | English |
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Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University
2015-12-01
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| Series: | Bibechana |
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| Online Access: | https://www.nepjol.info/index.php/BIBECHANA/article/view/13356 |
| _version_ | 1797194006206087168 |
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| author | Hari Paudyal Nurapati Pantha Narayan Prasad Adhikari |
| author_facet | Hari Paudyal Nurapati Pantha Narayan Prasad Adhikari |
| author_sort | Hari Paudyal |
| collection | DOAJ |
| description |
We have performed density functional theory (DFT) based first-principles calculations to study the stability, geometrical structures and electronic properties of pure monolayer Molybdenum disulphide (MoS2) and Fluorine (F2) adsorbed monolayer MoS2 within the DFT-D2 level of approximations. Present study shows that a F2 molecule adsorbed MoS2 monolayer system is stable. From the geometry and in- formation of adsorption energy of F2 molecule on the different occupation sites of MoS2 monolayer, it has been found that Fluorine prefers atomic adsorption above sulphur (S) atom. The binding energy per equivalent molecular Fluorine above the sulfur (S) atom is found to be 1.83 eV. The electronic structure calculations of MoS2 and F2 adsorbed MoS2 monolayer shows that there is a band gap of 1.14 eV and 1.01 eV respectively, at the Fermi level. Further, the symmetry of total DOS for up and down spin calculations reveals that the F2 adsorbed MoS2 monolayer is non-magnetic as similar to that of pure MoS2 monolayer. The projected density of states (PDOS) of a F2 adsorbed MoS2 monolayer is studied to understand the weighted contributions of different orbitals.
BIBECHANA 13 (2016) 50-59
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| first_indexed | 2024-04-24T05:49:25Z |
| format | Article |
| id | doaj.art-ba084409b15044eeb9edcb619b8fc771 |
| institution | Directory Open Access Journal |
| issn | 2091-0762 2382-5340 |
| language | English |
| last_indexed | 2024-04-24T05:49:25Z |
| publishDate | 2015-12-01 |
| publisher | Department of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan University |
| record_format | Article |
| series | Bibechana |
| spelling | doaj.art-ba084409b15044eeb9edcb619b8fc7712024-04-23T13:05:35ZengDepartment of Physics, Mahendra Morang Adarsh Multiple Campus, Tribhuvan UniversityBibechana2091-07622382-53402015-12-011310.3126/bibechana.v13i0.13356First-principles study of a molecular adsorption of fluorine on monolayer MoS2Hari Paudyal0Nurapati Pantha1Narayan Prasad Adhikari2Golden Gate international college, KathmanduCentral Department of Physics, Tribhuvan University, KathmanduCentral Department of Physics, Tribhuvan University, Kathmandu We have performed density functional theory (DFT) based first-principles calculations to study the stability, geometrical structures and electronic properties of pure monolayer Molybdenum disulphide (MoS2) and Fluorine (F2) adsorbed monolayer MoS2 within the DFT-D2 level of approximations. Present study shows that a F2 molecule adsorbed MoS2 monolayer system is stable. From the geometry and in- formation of adsorption energy of F2 molecule on the different occupation sites of MoS2 monolayer, it has been found that Fluorine prefers atomic adsorption above sulphur (S) atom. The binding energy per equivalent molecular Fluorine above the sulfur (S) atom is found to be 1.83 eV. The electronic structure calculations of MoS2 and F2 adsorbed MoS2 monolayer shows that there is a band gap of 1.14 eV and 1.01 eV respectively, at the Fermi level. Further, the symmetry of total DOS for up and down spin calculations reveals that the F2 adsorbed MoS2 monolayer is non-magnetic as similar to that of pure MoS2 monolayer. The projected density of states (PDOS) of a F2 adsorbed MoS2 monolayer is studied to understand the weighted contributions of different orbitals. BIBECHANA 13 (2016) 50-59 https://www.nepjol.info/index.php/BIBECHANA/article/view/13356Density functional theoryMoS2 monolayerband structure properties |
| spellingShingle | Hari Paudyal Nurapati Pantha Narayan Prasad Adhikari First-principles study of a molecular adsorption of fluorine on monolayer MoS2 Bibechana Density functional theory MoS2 monolayer band structure properties |
| title | First-principles study of a molecular adsorption of fluorine on monolayer MoS2 |
| title_full | First-principles study of a molecular adsorption of fluorine on monolayer MoS2 |
| title_fullStr | First-principles study of a molecular adsorption of fluorine on monolayer MoS2 |
| title_full_unstemmed | First-principles study of a molecular adsorption of fluorine on monolayer MoS2 |
| title_short | First-principles study of a molecular adsorption of fluorine on monolayer MoS2 |
| title_sort | first principles study of a molecular adsorption of fluorine on monolayer mos2 |
| topic | Density functional theory MoS2 monolayer band structure properties |
| url | https://www.nepjol.info/index.php/BIBECHANA/article/view/13356 |
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