Effects of Exchange Correlation Functional (Vwdf3) on the Structural, Elastic, and Electronic Properties of Transition Metal Dichalogenides
In this research, the effects of Van der Waals forces on the structural, elastic, electronic, and optical properties of bulk transition metals dichalcogenides (TMDs) were studied using a novel exchange-correlation functional, vdW-DF3. This new functional tries to correct the hidden Van der Waals pr...
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| Format: | Article |
| Language: | English |
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Nigerian Society of Physical Sciences
2023-01-01
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| Series: | Journal of Nigerian Society of Physical Sciences |
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| Online Access: | https://journal.nsps.org.ng/index.php/jnsps/article/view/1094 |
| _version_ | 1797952872373026816 |
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| author | Shehu Aminu Yamusa A Shaari Ibrahim Isah Usama Bello Ibrahim Salisu I. Kunya Sani Abdulkarim Y. S. Itas M. Alsalamh |
| author_facet | Shehu Aminu Yamusa A Shaari Ibrahim Isah Usama Bello Ibrahim Salisu I. Kunya Sani Abdulkarim Y. S. Itas M. Alsalamh |
| author_sort | Shehu Aminu Yamusa |
| collection | DOAJ |
| description |
In this research, the effects of Van der Waals forces on the structural, elastic, electronic, and optical properties of bulk transition metals dichalcogenides (TMDs) were studied using a novel exchange-correlation functional, vdW-DF3. This new functional tries to correct the hidden Van der Waals problems which are not reported by the previous exchange functionals. Molybdenum dichalcogenide, MoX 2 (X = S, Se, Te) was chosen as a representative transition metal dichalcogenide to compare the performance of the newly designed functional with the other two popular exchange-correlation functional; PBE and rVV10. From the results so far obtained, the analysis of the structural properties generally revealed better performance by vdW-DF3 via the provision of information on lattice parameters very closer to the experimental value. For example, the lattice constant obtained by vdW-DF3 was 3.161 Å which is very close to 3.163 Å and 3.160 Å experimental and theoretical values respectively. Calculations of the electronic properties revealed good performance by vdW-DF3 functional. Furthermore, new electronic features were revealed for MoX2 (X = S, Se, Te). In terms of optical properties, PBE functional demonstrates lower absorption than vdW-DF3, as such it can be reported that vdW-DF3 improves photon absorption by TMDs. However, our results also revealed that vdW-DF3 performed well for MoS2 than for MoSe2 and MoTe2 because of the lower density observed for the S atom in MoS2.
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| first_indexed | 2024-04-10T22:52:56Z |
| format | Article |
| id | doaj.art-c3707841b4cb45299025057711f1aa99 |
| institution | Directory Open Access Journal |
| issn | 2714-2817 2714-4704 |
| language | English |
| last_indexed | 2024-04-10T22:52:56Z |
| publishDate | 2023-01-01 |
| publisher | Nigerian Society of Physical Sciences |
| record_format | Article |
| series | Journal of Nigerian Society of Physical Sciences |
| spelling | doaj.art-c3707841b4cb45299025057711f1aa992023-01-15T03:30:51ZengNigerian Society of Physical SciencesJournal of Nigerian Society of Physical Sciences2714-28172714-47042023-01-015110.46481/jnsps.2023.1094Effects of Exchange Correlation Functional (Vwdf3) on the Structural, Elastic, and Electronic Properties of Transition Metal DichalogenidesShehu Aminu Yamusa0A Shaari1Ibrahim Isah2Usama Bello Ibrahim3Salisu I. Kunya4Sani Abdulkarim5Y. S. Itas6M. Alsalamh7Department of Physics, Federal College of Education Zaria, P.M.B 1041, Zaria, Kaduna State, NigeriaDepartment of Physics, Faculty of Science, Universiti Teknologi MalaysiaDepartment of Science Laboratory Technology, Jigawa State Polytechnic, Dutse, Jigwa State NigeriaFaculty of Science, Physics Department Kano University of Science and Technology, Wudil, Kano, NigeriaDepartment of Science Laboratory Technology, Jigawa State Polytechnic, Dutse, Jigwa State NigeriaFaculty of Science, Physics Department Kano University of Science and Technology, Wudil, Kano, NigeriaDepartment of Physics, Bauchi State University, Gadau, P.M.B. 65 Bauchi, NigeriaPhysics Department, Faculty of Science, University of Hail, Saudi Arabia In this research, the effects of Van der Waals forces on the structural, elastic, electronic, and optical properties of bulk transition metals dichalcogenides (TMDs) were studied using a novel exchange-correlation functional, vdW-DF3. This new functional tries to correct the hidden Van der Waals problems which are not reported by the previous exchange functionals. Molybdenum dichalcogenide, MoX 2 (X = S, Se, Te) was chosen as a representative transition metal dichalcogenide to compare the performance of the newly designed functional with the other two popular exchange-correlation functional; PBE and rVV10. From the results so far obtained, the analysis of the structural properties generally revealed better performance by vdW-DF3 via the provision of information on lattice parameters very closer to the experimental value. For example, the lattice constant obtained by vdW-DF3 was 3.161 Å which is very close to 3.163 Å and 3.160 Å experimental and theoretical values respectively. Calculations of the electronic properties revealed good performance by vdW-DF3 functional. Furthermore, new electronic features were revealed for MoX2 (X = S, Se, Te). In terms of optical properties, PBE functional demonstrates lower absorption than vdW-DF3, as such it can be reported that vdW-DF3 improves photon absorption by TMDs. However, our results also revealed that vdW-DF3 performed well for MoS2 than for MoSe2 and MoTe2 because of the lower density observed for the S atom in MoS2. https://journal.nsps.org.ng/index.php/jnsps/article/view/1094Van der WaalsPBEHexagonalvdW-DF3Dichalcogenides |
| spellingShingle | Shehu Aminu Yamusa A Shaari Ibrahim Isah Usama Bello Ibrahim Salisu I. Kunya Sani Abdulkarim Y. S. Itas M. Alsalamh Effects of Exchange Correlation Functional (Vwdf3) on the Structural, Elastic, and Electronic Properties of Transition Metal Dichalogenides Journal of Nigerian Society of Physical Sciences Van der Waals PBE Hexagonal vdW-DF3 Dichalcogenides |
| title | Effects of Exchange Correlation Functional (Vwdf3) on the Structural, Elastic, and Electronic Properties of Transition Metal Dichalogenides |
| title_full | Effects of Exchange Correlation Functional (Vwdf3) on the Structural, Elastic, and Electronic Properties of Transition Metal Dichalogenides |
| title_fullStr | Effects of Exchange Correlation Functional (Vwdf3) on the Structural, Elastic, and Electronic Properties of Transition Metal Dichalogenides |
| title_full_unstemmed | Effects of Exchange Correlation Functional (Vwdf3) on the Structural, Elastic, and Electronic Properties of Transition Metal Dichalogenides |
| title_short | Effects of Exchange Correlation Functional (Vwdf3) on the Structural, Elastic, and Electronic Properties of Transition Metal Dichalogenides |
| title_sort | effects of exchange correlation functional vwdf3 on the structural elastic and electronic properties of transition metal dichalogenides |
| topic | Van der Waals PBE Hexagonal vdW-DF3 Dichalcogenides |
| url | https://journal.nsps.org.ng/index.php/jnsps/article/view/1094 |
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