Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity
Abstract In this paper, the structural, electronic, and optical properties of MoS2 multilayers are investigated by employing the first-principles method. Up to six-layers of MoS2 have been comparatively studied. The covalency and ionicity in the MoS2 monolayer are shown to be stronger than those in...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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SpringerOpen
2019-08-01
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| Series: | Nanoscale Research Letters |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s11671-019-3105-9 |
| _version_ | 1827837930892165120 |
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| author | Jia-Qi Hu Xiao-Hong Shi Shun-Qing Wu Kai-Ming Ho Zi-Zhong Zhu |
| author_facet | Jia-Qi Hu Xiao-Hong Shi Shun-Qing Wu Kai-Ming Ho Zi-Zhong Zhu |
| author_sort | Jia-Qi Hu |
| collection | DOAJ |
| description | Abstract In this paper, the structural, electronic, and optical properties of MoS2 multilayers are investigated by employing the first-principles method. Up to six-layers of MoS2 have been comparatively studied. The covalency and ionicity in the MoS2 monolayer are shown to be stronger than those in the bulk. As the layer number is increased to two or above two, band splitting is significant due to the interlayer coupling. We found that long plateaus emerged in the imaginary parts of the dielectric function ε2xxω $$ {\varepsilon}_2^{xx}\left(\omega \right) $$ and the joint density of states (JDOS) of MoS2 multilayers, due to the Van Hove singularities in a two-dimensional material. One, two and three small steps appear at the thresholds of both the long plateau of ε2xxω $$ {\varepsilon}_2^{xx}\left(\omega \right) $$ and JDOS, for monolayer, bilayer, and trilayer, respectively. As the number of layers further increased, the number of small steps increases and the width of the small steps decreases accordingly. Due to interlayer coupling, the longest plateau and shortest plateau of JDOS are from the monolayer and bulk, respectively. |
| first_indexed | 2024-03-12T06:55:22Z |
| format | Article |
| id | doaj.art-b88161411518408e8c5c4db88557bebb |
| institution | Directory Open Access Journal |
| issn | 1931-7573 1556-276X |
| language | English |
| last_indexed | 2024-03-12T06:55:22Z |
| publishDate | 2019-08-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Nanoscale Research Letters |
| spelling | doaj.art-b88161411518408e8c5c4db88557bebb2023-09-03T00:04:30ZengSpringerOpenNanoscale Research Letters1931-75731556-276X2019-08-0114111310.1186/s11671-019-3105-9Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove SingularityJia-Qi Hu0Xiao-Hong Shi1Shun-Qing Wu2Kai-Ming Ho3Zi-Zhong Zhu4Department of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Jiujiang Research Institute, Xiamen UniversityDepartment of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Jiujiang Research Institute, Xiamen UniversityDepartment of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Jiujiang Research Institute, Xiamen UniversityInternational Center for Quantum Design of Functional Materials (ICQD), University of Science and Technology of ChinaDepartment of Physics, OSED, Key Laboratory of Low Dimensional Condensed Matter Physics (Department of Education of Fujian Province), Jiujiang Research Institute, Xiamen UniversityAbstract In this paper, the structural, electronic, and optical properties of MoS2 multilayers are investigated by employing the first-principles method. Up to six-layers of MoS2 have been comparatively studied. The covalency and ionicity in the MoS2 monolayer are shown to be stronger than those in the bulk. As the layer number is increased to two or above two, band splitting is significant due to the interlayer coupling. We found that long plateaus emerged in the imaginary parts of the dielectric function ε2xxω $$ {\varepsilon}_2^{xx}\left(\omega \right) $$ and the joint density of states (JDOS) of MoS2 multilayers, due to the Van Hove singularities in a two-dimensional material. One, two and three small steps appear at the thresholds of both the long plateau of ε2xxω $$ {\varepsilon}_2^{xx}\left(\omega \right) $$ and JDOS, for monolayer, bilayer, and trilayer, respectively. As the number of layers further increased, the number of small steps increases and the width of the small steps decreases accordingly. Due to interlayer coupling, the longest plateau and shortest plateau of JDOS are from the monolayer and bulk, respectively.http://link.springer.com/article/10.1186/s11671-019-3105-9MoS2 multilayersElectronic propertiesOptical propertiesVan Hove singularities |
| spellingShingle | Jia-Qi Hu Xiao-Hong Shi Shun-Qing Wu Kai-Ming Ho Zi-Zhong Zhu Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity Nanoscale Research Letters MoS2 multilayers Electronic properties Optical properties Van Hove singularities |
| title | Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity |
| title_full | Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity |
| title_fullStr | Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity |
| title_full_unstemmed | Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity |
| title_short | Dependence of Electronic and Optical Properties of MoS2 Multilayers on the Interlayer Coupling and Van Hove Singularity |
| title_sort | dependence of electronic and optical properties of mos2 multilayers on the interlayer coupling and van hove singularity |
| topic | MoS2 multilayers Electronic properties Optical properties Van Hove singularities |
| url | http://link.springer.com/article/10.1186/s11671-019-3105-9 |
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