Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory
In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QU...
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| Format: | Article |
| Language: | English |
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V.N. Karazin Kharkiv National University Publishing
2021-03-01
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| Series: | East European Journal of Physics |
| Subjects: | |
| Online Access: | https://periodicals.karazin.ua/eejp/article/view/16925 |
| _version_ | 1818733953441333248 |
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| author | Vandana B. Parmar Aditya M. Vora |
| author_facet | Vandana B. Parmar Aditya M. Vora |
| author_sort | Vandana B. Parmar |
| collection | DOAJ |
| description | In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure. |
| first_indexed | 2024-12-17T23:57:39Z |
| format | Article |
| id | doaj.art-4fa582f9fbcf4c129d7a28ccd32e6357 |
| institution | Directory Open Access Journal |
| issn | 2312-4334 2312-4539 |
| language | English |
| last_indexed | 2024-12-17T23:57:39Z |
| publishDate | 2021-03-01 |
| publisher | V.N. Karazin Kharkiv National University Publishing |
| record_format | Article |
| series | East European Journal of Physics |
| spelling | doaj.art-4fa582f9fbcf4c129d7a28ccd32e63572022-12-21T21:28:01ZengV.N. Karazin Kharkiv National University PublishingEast European Journal of Physics2312-43342312-45392021-03-011939810.26565/2312-4334-2021-1-1216925Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional TheoryVandana B. Parmar0Aditya M. Vora1Department of Physics, University School of Sciences, Gujarat University, Gujarat, IndiaDepartment of Physics, University School of Sciences, Gujarat University, Gujarat, IndiaIn the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure.https://periodicals.karazin.ua/eejp/article/view/16925density functional theory (dft)transition metal dichalcogenide compounds (tmdcs)generalized gradient approximation (gga)quantum espresso codeintercalated compoundultra-soft pseudopotential |
| spellingShingle | Vandana B. Parmar Aditya M. Vora Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory East European Journal of Physics density functional theory (dft) transition metal dichalcogenide compounds (tmdcs) generalized gradient approximation (gga) quantum espresso code intercalated compound ultra-soft pseudopotential |
| title | Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory |
| title_full | Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory |
| title_fullStr | Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory |
| title_full_unstemmed | Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory |
| title_short | Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory |
| title_sort | study of structural and electronic properties of intercalated transition metal dichalcogenides compound mtis2 m cr mn fe by density functional theory |
| topic | density functional theory (dft) transition metal dichalcogenide compounds (tmdcs) generalized gradient approximation (gga) quantum espresso code intercalated compound ultra-soft pseudopotential |
| url | https://periodicals.karazin.ua/eejp/article/view/16925 |
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