Interstitial‐Electron‐Induced Topological Molecular Crystals
Abstract Topological phases are usually unreachable in molecular solids, which are characterized by weakly dispersed energy bands with a large gap, in contrast to topological materials. In this work, however, it is proposed that nontrivial electronic topology may ubiquitously emerge in a class of mo...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Wiley-VCH
2023-03-01
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| Series: | Advanced Physics Research |
| Subjects: | |
| Online Access: | https://doi.org/10.1002/apxr.202200041 |
| _version_ | 1797775060480557056 |
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| author | Tonghua Yu Ryotaro Arita Motoaki Hirayama |
| author_facet | Tonghua Yu Ryotaro Arita Motoaki Hirayama |
| author_sort | Tonghua Yu |
| collection | DOAJ |
| description | Abstract Topological phases are usually unreachable in molecular solids, which are characterized by weakly dispersed energy bands with a large gap, in contrast to topological materials. In this work, however, it is proposed that nontrivial electronic topology may ubiquitously emerge in a class of molecular crystals that contain interstitial electronic states, the bands of which are prone to be inverted with those of molecular orbitals. Guidelines are provided to hunt for such interstitial‐electron‐induced topological molecular crystals, especially in the topological insulating state. They exhibit a variety of exceptional qualities, as brought about by the intrinsic interplay of molecular crystals, interstitial electrons, and topological nature: 1) They may host cleavable surfaces along multiple orientations, with pronounced topological boundary states free from dangling bonds. 2) Strong response to moderate mechanical perturbations, whereby topological phase transition would occur under relatively low pressure. 3) Inherent high‐efficiency thermoelectricity as jointly contributed by the non‐parabolic band structure (therewith high thermopower), highly mobile interstitial electrons (high electrical conductivity), and soft phonons (small lattice thermal conductivity). 4) Ultralow work function owing to the active interstitial electrons. First‐principles calculations are utilized to demonstrate these properties with the representative candidate K4Ba2[SnBi4]. This work suggests a pathway of realizing topological phases in bulk molecular systems, which may advance the interdisciplinary research between topological and molecular materials. |
| first_indexed | 2024-03-12T22:30:12Z |
| format | Article |
| id | doaj.art-03b784ba36aa42bbac7abe2dbbfe8ac0 |
| institution | Directory Open Access Journal |
| issn | 2751-1200 |
| language | English |
| last_indexed | 2024-03-12T22:30:12Z |
| publishDate | 2023-03-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | Advanced Physics Research |
| spelling | doaj.art-03b784ba36aa42bbac7abe2dbbfe8ac02023-07-21T15:30:25ZengWiley-VCHAdvanced Physics Research2751-12002023-03-0123n/an/a10.1002/apxr.202200041Interstitial‐Electron‐Induced Topological Molecular CrystalsTonghua Yu0Ryotaro Arita1Motoaki Hirayama2Department of Applied Physics University of Tokyo Tokyo 113‐8656 JapanResearch Center for Advanced Science and Technology University of Tokyo Tokyo 153‐8904 JapanDepartment of Applied Physics University of Tokyo Tokyo 113‐8656 JapanAbstract Topological phases are usually unreachable in molecular solids, which are characterized by weakly dispersed energy bands with a large gap, in contrast to topological materials. In this work, however, it is proposed that nontrivial electronic topology may ubiquitously emerge in a class of molecular crystals that contain interstitial electronic states, the bands of which are prone to be inverted with those of molecular orbitals. Guidelines are provided to hunt for such interstitial‐electron‐induced topological molecular crystals, especially in the topological insulating state. They exhibit a variety of exceptional qualities, as brought about by the intrinsic interplay of molecular crystals, interstitial electrons, and topological nature: 1) They may host cleavable surfaces along multiple orientations, with pronounced topological boundary states free from dangling bonds. 2) Strong response to moderate mechanical perturbations, whereby topological phase transition would occur under relatively low pressure. 3) Inherent high‐efficiency thermoelectricity as jointly contributed by the non‐parabolic band structure (therewith high thermopower), highly mobile interstitial electrons (high electrical conductivity), and soft phonons (small lattice thermal conductivity). 4) Ultralow work function owing to the active interstitial electrons. First‐principles calculations are utilized to demonstrate these properties with the representative candidate K4Ba2[SnBi4]. This work suggests a pathway of realizing topological phases in bulk molecular systems, which may advance the interdisciplinary research between topological and molecular materials.https://doi.org/10.1002/apxr.202200041first‐principles calculationsinterstitial electronsmolecular crystalsthermoelectricstopological materialszintl phases |
| spellingShingle | Tonghua Yu Ryotaro Arita Motoaki Hirayama Interstitial‐Electron‐Induced Topological Molecular Crystals Advanced Physics Research first‐principles calculations interstitial electrons molecular crystals thermoelectrics topological materials zintl phases |
| title | Interstitial‐Electron‐Induced Topological Molecular Crystals |
| title_full | Interstitial‐Electron‐Induced Topological Molecular Crystals |
| title_fullStr | Interstitial‐Electron‐Induced Topological Molecular Crystals |
| title_full_unstemmed | Interstitial‐Electron‐Induced Topological Molecular Crystals |
| title_short | Interstitial‐Electron‐Induced Topological Molecular Crystals |
| title_sort | interstitial electron induced topological molecular crystals |
| topic | first‐principles calculations interstitial electrons molecular crystals thermoelectrics topological materials zintl phases |
| url | https://doi.org/10.1002/apxr.202200041 |
| work_keys_str_mv | AT tonghuayu interstitialelectroninducedtopologicalmolecularcrystals AT ryotaroarita interstitialelectroninducedtopologicalmolecularcrystals AT motoakihirayama interstitialelectroninducedtopologicalmolecularcrystals |