Highly selective adsorption of gases on functionalized spin-polarized dichalcogenide alloy
<p dir="ltr">Half-metallic materials are a class of materials that change their characteristics between semiconducting and metallic upon changing the spin state. The impact of transition metal doping of MoSeS dichalcogenide nanostructure on its half metallic transformation is examine...
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2025
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| _version_ | 1864513555968032768 |
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| author | Ahmad I. Ayesh (10188469) |
| author_facet | Ahmad I. Ayesh (10188469) |
| author_role | author |
| dc.creator.none.fl_str_mv | Ahmad I. Ayesh (10188469) |
| dc.date.none.fl_str_mv | 2025-01-01T00:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.mssp.2024.108885 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Highly_selective_adsorption_of_gases_on_functionalized_spin-polarized_dichalcogenide_alloy/27130095 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Materials engineering Nanotechnology Chalcogenides Transition metal DFT Gas adsorption Co MoSeS |
| dc.title.none.fl_str_mv | Highly selective adsorption of gases on functionalized spin-polarized dichalcogenide alloy |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Half-metallic materials are a class of materials that change their characteristics between semiconducting and metallic upon changing the spin state. The impact of transition metal doping of MoSeS dichalcogenide nanostructure on its half metallic transformation is examined in this work. Doping of MoSeS alters its selective gas adsorption for selected gases. Therefore, the effect of doping of MoSeS on its adsorption for greenhouse and climate change-related gases (NO, NO<sub>2</sub>, NH<sub>3</sub>, CO, CO<sub>2</sub>, O<sub>2</sub>, H<sub>2</sub>, H<sub>2</sub>O, and H<sub>2</sub>S) is explored. The gas adsorption length (d) and energy (E<sub>ad</sub>), the density of states (DOS) in addition to the projected density of states (PDOS), and charge exchange among gas and structure (ΔQ) were evaluated upon gas adsorption on undoped and Co doped MoSeS structure by means of first principles computation associated with density functional theory (DFT). The outcomes demonstrate that Co doping of MoSeS monolayer introduces significant modification in the energy gap such that it is transformed from a typical semiconductor into a low energy gap semiconductor. NO exhibits the best adsorption on the doped monolayer followed by O<sub>2</sub> and then NO<sub>2</sub>. Doping of MoSeS with Co induces its selective gas adsorption as a result of variation in adsorption energies which can be utilized to fabricate selective gas detectors. Additionally, this doping enables access to energy gap adjustment through a selection of spin states.</p><h2>Other Information</h2><p dir="ltr">Published in: Materials Science in Semiconductor Processing<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.mssp.2024.108885" target="_blank">https://dx.doi.org/10.1016/j.mssp.2024.108885</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_bd2bc467874ead080e2a4a406acbba07 |
| identifier_str_mv | 10.1016/j.mssp.2024.108885 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/27130095 |
| publishDate | 2025 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Highly selective adsorption of gases on functionalized spin-polarized dichalcogenide alloyAhmad I. Ayesh (10188469)EngineeringMaterials engineeringNanotechnologyChalcogenidesTransition metalDFTGas adsorptionCoMoSeS<p dir="ltr">Half-metallic materials are a class of materials that change their characteristics between semiconducting and metallic upon changing the spin state. The impact of transition metal doping of MoSeS dichalcogenide nanostructure on its half metallic transformation is examined in this work. Doping of MoSeS alters its selective gas adsorption for selected gases. Therefore, the effect of doping of MoSeS on its adsorption for greenhouse and climate change-related gases (NO, NO<sub>2</sub>, NH<sub>3</sub>, CO, CO<sub>2</sub>, O<sub>2</sub>, H<sub>2</sub>, H<sub>2</sub>O, and H<sub>2</sub>S) is explored. The gas adsorption length (d) and energy (E<sub>ad</sub>), the density of states (DOS) in addition to the projected density of states (PDOS), and charge exchange among gas and structure (ΔQ) were evaluated upon gas adsorption on undoped and Co doped MoSeS structure by means of first principles computation associated with density functional theory (DFT). The outcomes demonstrate that Co doping of MoSeS monolayer introduces significant modification in the energy gap such that it is transformed from a typical semiconductor into a low energy gap semiconductor. NO exhibits the best adsorption on the doped monolayer followed by O<sub>2</sub> and then NO<sub>2</sub>. Doping of MoSeS with Co induces its selective gas adsorption as a result of variation in adsorption energies which can be utilized to fabricate selective gas detectors. Additionally, this doping enables access to energy gap adjustment through a selection of spin states.</p><h2>Other Information</h2><p dir="ltr">Published in: Materials Science in Semiconductor Processing<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.mssp.2024.108885" target="_blank">https://dx.doi.org/10.1016/j.mssp.2024.108885</a></p>2025-01-01T00:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.mssp.2024.108885https://figshare.com/articles/journal_contribution/Highly_selective_adsorption_of_gases_on_functionalized_spin-polarized_dichalcogenide_alloy/27130095CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/271300952025-01-01T00:00:00Z |
| spellingShingle | Highly selective adsorption of gases on functionalized spin-polarized dichalcogenide alloy Ahmad I. Ayesh (10188469) Engineering Materials engineering Nanotechnology Chalcogenides Transition metal DFT Gas adsorption Co MoSeS |
| status_str | publishedVersion |
| title | Highly selective adsorption of gases on functionalized spin-polarized dichalcogenide alloy |
| title_full | Highly selective adsorption of gases on functionalized spin-polarized dichalcogenide alloy |
| title_fullStr | Highly selective adsorption of gases on functionalized spin-polarized dichalcogenide alloy |
| title_full_unstemmed | Highly selective adsorption of gases on functionalized spin-polarized dichalcogenide alloy |
| title_short | Highly selective adsorption of gases on functionalized spin-polarized dichalcogenide alloy |
| title_sort | Highly selective adsorption of gases on functionalized spin-polarized dichalcogenide alloy |
| topic | Engineering Materials engineering Nanotechnology Chalcogenides Transition metal DFT Gas adsorption Co MoSeS |