Band structure engineering through van der Waals heterostructing superlattices of two‐dimensional transition metal dichalcogenides
Abstract The indirect‐to‐direct band‐gap transition in transition metal dichalcogenides (TMDCs) from bulk to monolayer, accompanying with other unique properties of two‐dimensional materials, has endowed them great potential in optoelectronic devices. The easy transferability and feasible epitaxial...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2021-02-01
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| Series: | InfoMat |
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| Online Access: | https://doi.org/10.1002/inf2.12155 |
| _version_ | 1829488262279856128 |
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| author | Xin‐Gang Zhao Zhiming Shi Xinjiang Wang Hongshuai Zou Yuhao Fu Lijun Zhang |
| author_facet | Xin‐Gang Zhao Zhiming Shi Xinjiang Wang Hongshuai Zou Yuhao Fu Lijun Zhang |
| author_sort | Xin‐Gang Zhao |
| collection | DOAJ |
| description | Abstract The indirect‐to‐direct band‐gap transition in transition metal dichalcogenides (TMDCs) from bulk to monolayer, accompanying with other unique properties of two‐dimensional materials, has endowed them great potential in optoelectronic devices. The easy transferability and feasible epitaxial growth pave a promising way to further tune the optical properties by constructing van der Waals heterostructures. Here, we performed a systematic high‐throughput first‐principles study of electronic structure and optical properties of the layer‐by‐layer stacking TMDCs heterostructing superlattices, with the configuration space of [(MX2)n(M′X′2)10−n] (M/M′ = Cr, Mo, W; X/X′ = S, Se, Te; n = 0‐10). Our calculations involving long‐range dispersive interaction show that the indirect‐to‐direct band‐gap transition or even semiconductor‐to‐metal transition can be realized by changing component compositions of superlattices. Further analysis indicates that the indirect‐to‐direct band‐gap transition can be ascribed to the in‐plane strain induced by lattice mismatch. The semiconductor‐to‐metal transition may be attributed to the band offset among different components that is modified by the in‐plane strain. The superlattices with direct band‐gap show quite weak band‐gap optical transition because of the spacial separation of the electronic states involved. In general, the layers stacking‐order of superlattices results in a small up to 0.2 eV band gap fluctuation because of the built‐in potential. Our results provide useful guidance for engineering band structure and optical properties in TMDCs heterostructing superlattices. |
| first_indexed | 2024-12-14T23:46:44Z |
| format | Article |
| id | doaj.art-180809b226bc4a6fabf93c8745ca52be |
| institution | Directory Open Access Journal |
| issn | 2567-3165 |
| language | English |
| last_indexed | 2024-12-14T23:46:44Z |
| publishDate | 2021-02-01 |
| publisher | Wiley |
| record_format | Article |
| series | InfoMat |
| spelling | doaj.art-180809b226bc4a6fabf93c8745ca52be2022-12-21T22:43:21ZengWileyInfoMat2567-31652021-02-013220121110.1002/inf2.12155Band structure engineering through van der Waals heterostructing superlattices of two‐dimensional transition metal dichalcogenidesXin‐Gang Zhao0Zhiming Shi1Xinjiang Wang2Hongshuai Zou3Yuhao Fu4Lijun Zhang5State Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOE, College of Materials Science and Engineering, Jilin University Changchun Jilin ChinaState Key Laboratory of Luminescence and Applications Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences Changchun Jilin ChinaCollege of Physics, Jilin University Changchun Jilin ChinaState Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOE, College of Materials Science and Engineering, Jilin University Changchun Jilin ChinaCollege of Physics, Jilin University Changchun Jilin ChinaState Key Laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOE, College of Materials Science and Engineering, Jilin University Changchun Jilin ChinaAbstract The indirect‐to‐direct band‐gap transition in transition metal dichalcogenides (TMDCs) from bulk to monolayer, accompanying with other unique properties of two‐dimensional materials, has endowed them great potential in optoelectronic devices. The easy transferability and feasible epitaxial growth pave a promising way to further tune the optical properties by constructing van der Waals heterostructures. Here, we performed a systematic high‐throughput first‐principles study of electronic structure and optical properties of the layer‐by‐layer stacking TMDCs heterostructing superlattices, with the configuration space of [(MX2)n(M′X′2)10−n] (M/M′ = Cr, Mo, W; X/X′ = S, Se, Te; n = 0‐10). Our calculations involving long‐range dispersive interaction show that the indirect‐to‐direct band‐gap transition or even semiconductor‐to‐metal transition can be realized by changing component compositions of superlattices. Further analysis indicates that the indirect‐to‐direct band‐gap transition can be ascribed to the in‐plane strain induced by lattice mismatch. The semiconductor‐to‐metal transition may be attributed to the band offset among different components that is modified by the in‐plane strain. The superlattices with direct band‐gap show quite weak band‐gap optical transition because of the spacial separation of the electronic states involved. In general, the layers stacking‐order of superlattices results in a small up to 0.2 eV band gap fluctuation because of the built‐in potential. Our results provide useful guidance for engineering band structure and optical properties in TMDCs heterostructing superlattices.https://doi.org/10.1002/inf2.12155heterostructuresindirect‐to‐direct band‐gap transitionsuperlatticestransition metal dichalcogenidestwo‐dimensional materials |
| spellingShingle | Xin‐Gang Zhao Zhiming Shi Xinjiang Wang Hongshuai Zou Yuhao Fu Lijun Zhang Band structure engineering through van der Waals heterostructing superlattices of two‐dimensional transition metal dichalcogenides InfoMat heterostructures indirect‐to‐direct band‐gap transition superlattices transition metal dichalcogenides two‐dimensional materials |
| title | Band structure engineering through van der Waals heterostructing superlattices of two‐dimensional transition metal dichalcogenides |
| title_full | Band structure engineering through van der Waals heterostructing superlattices of two‐dimensional transition metal dichalcogenides |
| title_fullStr | Band structure engineering through van der Waals heterostructing superlattices of two‐dimensional transition metal dichalcogenides |
| title_full_unstemmed | Band structure engineering through van der Waals heterostructing superlattices of two‐dimensional transition metal dichalcogenides |
| title_short | Band structure engineering through van der Waals heterostructing superlattices of two‐dimensional transition metal dichalcogenides |
| title_sort | band structure engineering through van der waals heterostructing superlattices of two dimensional transition metal dichalcogenides |
| topic | heterostructures indirect‐to‐direct band‐gap transition superlattices transition metal dichalcogenides two‐dimensional materials |
| url | https://doi.org/10.1002/inf2.12155 |
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