Optical properties of functionalized Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> (T = F, O, OH) MXene: First-principles calculations
<p dir="ltr">Role of surface termination on the dielectric and optical properties of Ti3C2T2 (T = F, O, OH) MXene is studied using first-principles density functional theory. The results show that the surface functionalization has a significant impact on the optical properties of the...
محفوظ في:
| المؤلف الرئيسي: | |
|---|---|
| منشور في: |
2016
|
| الموضوعات: | |
| الوسوم: |
إضافة وسم
لا توجد وسوم, كن أول من يضع وسما على هذه التسجيلة!
|
| _version_ | 1864513556541603840 |
|---|---|
| author | G. R. Berdiyorov (4435975) |
| author_facet | G. R. Berdiyorov (4435975) |
| author_role | author |
| dc.creator.none.fl_str_mv | G. R. Berdiyorov (4435975) |
| dc.date.none.fl_str_mv | 2016-05-03T03:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1063/1.4948799 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Optical_properties_of_functionalized_Ti3C2T2_T_F_O_OH_MXene_First-principles_calculations/27094510 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Chemical sciences Theoretical and computational chemistry Engineering Materials engineering Nanotechnology Dielectric properties Optical properties MXenes Surface termination Density functional theory |
| dc.title.none.fl_str_mv | Optical properties of functionalized Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> (T = F, O, OH) MXene: First-principles calculations |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Role of surface termination on the dielectric and optical properties of Ti3C2T2 (T = F, O, OH) MXene is studied using first-principles density functional theory. The results show that the surface functionalization has a significant impact on the optical properties of the MXene. For example, in the visible range of the spectrum, the oxidized sample shows larger absorption, whereas surface fluorination results in weaker absorption as compared to pristine MXene. In the ultraviolet energy range, all functional groups lead to the enhancement of both absorption and reflectivity of the material. Dielectric properties of MXene are also sensitive to the surface functionalization. Our findings demonstrate the importance of surface termination on the optical properties of the MXene.</p><h2>Other Information</h2><p dir="ltr">Published in: AIP Advances<br>License: <a href="https://creativecommons.org/licenses/by/4.0/deed.en" rel="noreferrer noopener" target="_blank">https://creativecommons.org/licenses/by/4.0/</a> <br>See article on publisher's website: <a href="https://dx.doi.org/10.1063/1.4948799" target="_blank">https://dx.doi.org/10.1063/1.4948799</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_6b9c256df4973da4f9fb58a97c3f66c9 |
| identifier_str_mv | 10.1063/1.4948799 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/27094510 |
| publishDate | 2016 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Optical properties of functionalized Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> (T = F, O, OH) MXene: First-principles calculationsG. R. Berdiyorov (4435975)Chemical sciencesTheoretical and computational chemistryEngineeringMaterials engineeringNanotechnologyDielectric propertiesOptical propertiesMXenesSurface terminationDensity functional theory<p dir="ltr">Role of surface termination on the dielectric and optical properties of Ti3C2T2 (T = F, O, OH) MXene is studied using first-principles density functional theory. The results show that the surface functionalization has a significant impact on the optical properties of the MXene. For example, in the visible range of the spectrum, the oxidized sample shows larger absorption, whereas surface fluorination results in weaker absorption as compared to pristine MXene. In the ultraviolet energy range, all functional groups lead to the enhancement of both absorption and reflectivity of the material. Dielectric properties of MXene are also sensitive to the surface functionalization. Our findings demonstrate the importance of surface termination on the optical properties of the MXene.</p><h2>Other Information</h2><p dir="ltr">Published in: AIP Advances<br>License: <a href="https://creativecommons.org/licenses/by/4.0/deed.en" rel="noreferrer noopener" target="_blank">https://creativecommons.org/licenses/by/4.0/</a> <br>See article on publisher's website: <a href="https://dx.doi.org/10.1063/1.4948799" target="_blank">https://dx.doi.org/10.1063/1.4948799</a></p>2016-05-03T03:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1063/1.4948799https://figshare.com/articles/journal_contribution/Optical_properties_of_functionalized_Ti3C2T2_T_F_O_OH_MXene_First-principles_calculations/27094510CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/270945102016-05-03T03:00:00Z |
| spellingShingle | Optical properties of functionalized Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> (T = F, O, OH) MXene: First-principles calculations G. R. Berdiyorov (4435975) Chemical sciences Theoretical and computational chemistry Engineering Materials engineering Nanotechnology Dielectric properties Optical properties MXenes Surface termination Density functional theory |
| status_str | publishedVersion |
| title | Optical properties of functionalized Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> (T = F, O, OH) MXene: First-principles calculations |
| title_full | Optical properties of functionalized Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> (T = F, O, OH) MXene: First-principles calculations |
| title_fullStr | Optical properties of functionalized Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> (T = F, O, OH) MXene: First-principles calculations |
| title_full_unstemmed | Optical properties of functionalized Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> (T = F, O, OH) MXene: First-principles calculations |
| title_short | Optical properties of functionalized Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> (T = F, O, OH) MXene: First-principles calculations |
| title_sort | Optical properties of functionalized Ti<sub>3</sub>C<sub>2</sub>T<sub>2</sub> (T = F, O, OH) MXene: First-principles calculations |
| topic | Chemical sciences Theoretical and computational chemistry Engineering Materials engineering Nanotechnology Dielectric properties Optical properties MXenes Surface termination Density functional theory |