Re‐Dichalcogenides: Resolving Conflicts of Their Structure–Property Relationship
Abstract ReX2 (X = S, Se) remains a copious source of controversies and unanswered questions due to its widely contrasting experimental and theoretical results. With the help of comparative first‐principles electronic structure and phonon calculations, the correct structures for both systems are est...
| Main Authors: | , , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2022-12-01
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| Series: | Advanced Physics Research |
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| Online Access: | https://doi.org/10.1002/apxr.202200010 |
| _version_ | 1797775054315978752 |
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| author | Md. Nur Hasan Felix Sorgenfrei Nivedita Pan Dibya Phuyal Mahmoud Abdel‐Hafiez Samir Kumar Pal Anna Delin Patrik Thunström D. D. Sarma Olle Eriksson Debjani Karmakar |
| author_facet | Md. Nur Hasan Felix Sorgenfrei Nivedita Pan Dibya Phuyal Mahmoud Abdel‐Hafiez Samir Kumar Pal Anna Delin Patrik Thunström D. D. Sarma Olle Eriksson Debjani Karmakar |
| author_sort | Md. Nur Hasan |
| collection | DOAJ |
| description | Abstract ReX2 (X = S, Se) remains a copious source of controversies and unanswered questions due to its widely contrasting experimental and theoretical results. With the help of comparative first‐principles electronic structure and phonon calculations, the correct structures for both systems are established, which minimize the apparent divergence of different experimental results. It is demonstrated that ReS2 and ReSe2 are neither iso‐structural nor iso‐electronic. The contributions of the in‐plane and out‐of‐plane orbitals at the band‐edges of the bulk and monolayers are coordinated with their anisotropic optical response. Under moderately high pressure, both of these systems are observed to undergo a semiconductor to metal transition. With the help of a combined full‐potential density functional theory and multiplet ligand field theory (DFT+MLFT) approach, the X‐ray spectral properties of these two systems are analyzed in the light of their intricate differences of optimized structures and electronic correlations. |
| first_indexed | 2024-03-12T22:29:30Z |
| format | Article |
| id | doaj.art-50437106d19d4142a117a2ff924229bc |
| institution | Directory Open Access Journal |
| issn | 2751-1200 |
| language | English |
| last_indexed | 2024-03-12T22:29:30Z |
| publishDate | 2022-12-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Advanced Physics Research |
| spelling | doaj.art-50437106d19d4142a117a2ff924229bc2023-07-21T15:30:35ZengWiley-VCHAdvanced Physics Research2751-12002022-12-0111n/an/a10.1002/apxr.202200010Re‐Dichalcogenides: Resolving Conflicts of Their Structure–Property RelationshipMd. Nur Hasan0Felix Sorgenfrei1Nivedita Pan2Dibya Phuyal3Mahmoud Abdel‐Hafiez4Samir Kumar Pal5Anna Delin6Patrik Thunström7D. D. Sarma8Olle Eriksson9Debjani Karmakar10Department of Chemical, Biological and Macromolecular Sciences S. N. Bose National Centre for Basic Sciences Block JD, Sector‐III, SaltLake Kolkata 700 106 IndiaDepartment of Physics and Astronomy Uppsala University Box 516 Uppsala SE‐75120 SwedenDepartment of Chemical, Biological and Macromolecular Sciences S. N. Bose National Centre for Basic Sciences Block JD, Sector‐III, SaltLake Kolkata 700 106 IndiaDepartment of Applied Physics KTH Royal Institute of Technology Stockholm SE‐106 91 SwedenDepartment of Physics and Astronomy Uppsala University Box 516 Uppsala SE‐75120 SwedenDepartment of Chemical, Biological and Macromolecular Sciences S. N. Bose National Centre for Basic Sciences Block JD, Sector‐III, SaltLake Kolkata 700 106 IndiaDepartment of Applied Physics KTH Royal Institute of Technology Stockholm SE‐106 91 SwedenDepartment of Physics and Astronomy Uppsala University Box 516 Uppsala SE‐75120 SwedenSolid State and Structural Chemistry Unit Indian Institute of Science Bengaluru 560012 IndiaDepartment of Physics and Astronomy Uppsala University Box 516 Uppsala SE‐75120 SwedenDepartment of Physics and Astronomy Uppsala University Box 516 Uppsala SE‐75120 SwedenAbstract ReX2 (X = S, Se) remains a copious source of controversies and unanswered questions due to its widely contrasting experimental and theoretical results. With the help of comparative first‐principles electronic structure and phonon calculations, the correct structures for both systems are established, which minimize the apparent divergence of different experimental results. It is demonstrated that ReS2 and ReSe2 are neither iso‐structural nor iso‐electronic. The contributions of the in‐plane and out‐of‐plane orbitals at the band‐edges of the bulk and monolayers are coordinated with their anisotropic optical response. Under moderately high pressure, both of these systems are observed to undergo a semiconductor to metal transition. With the help of a combined full‐potential density functional theory and multiplet ligand field theory (DFT+MLFT) approach, the X‐ray spectral properties of these two systems are analyzed in the light of their intricate differences of optimized structures and electronic correlations.https://doi.org/10.1002/apxr.202200010density functional calculationsHSE06monolayersphononsstructure–property relationshipsX‐ray spectral properties |
| spellingShingle | Md. Nur Hasan Felix Sorgenfrei Nivedita Pan Dibya Phuyal Mahmoud Abdel‐Hafiez Samir Kumar Pal Anna Delin Patrik Thunström D. D. Sarma Olle Eriksson Debjani Karmakar Re‐Dichalcogenides: Resolving Conflicts of Their Structure–Property Relationship Advanced Physics Research density functional calculations HSE06 monolayers phonons structure–property relationships X‐ray spectral properties |
| title | Re‐Dichalcogenides: Resolving Conflicts of Their Structure–Property Relationship |
| title_full | Re‐Dichalcogenides: Resolving Conflicts of Their Structure–Property Relationship |
| title_fullStr | Re‐Dichalcogenides: Resolving Conflicts of Their Structure–Property Relationship |
| title_full_unstemmed | Re‐Dichalcogenides: Resolving Conflicts of Their Structure–Property Relationship |
| title_short | Re‐Dichalcogenides: Resolving Conflicts of Their Structure–Property Relationship |
| title_sort | re dichalcogenides resolving conflicts of their structure property relationship |
| topic | density functional calculations HSE06 monolayers phonons structure–property relationships X‐ray spectral properties |
| url | https://doi.org/10.1002/apxr.202200010 |
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