Non-Hermitian bonding, electronic structure, and mass fluctuation of two-dimensional double-layer transition metal chalcogenide MX2 (M = Mo, W; X = S, Se, Te)
This study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band gaps, deformation bond energies, and non-Hermitian bonding c...
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Elsevier
2025-09-01
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| Series: | Results in Chemistry |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625006186 |
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| author | Yaorui Tan Maolin Bo |
| author_facet | Yaorui Tan Maolin Bo |
| author_sort | Yaorui Tan |
| collection | DOAJ |
| description | This study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band gaps, deformation bond energies, and non-Hermitian bonding characteristics across various MX2 compounds, we comprehensively examine their electronic properties and atomic bonding behavior. In the MoS₂/WSe₂ heterostructure, the 0.13e charge transfer from Mo to S causes significant fluctuations in electron mass (2.48 × 10−30 kg for Mo), indicating a direct relationship between charge transfer and electron mass fluctuations, thereby affecting atomic bonds and electronic states; The band gap of the MoS₂/WSe₂ heterojunction is 0.933 eV, which is in sharp contrast to the homogeneous bilayer, indicating that the heterojunction exhibits significant band gap modulation compared to the homogeneous bilayer. These findings provide a theoretical foundation for advancing the application of these materials. |
| format | Article |
| id | doaj-art-86c800dc7e654d3cb8702d40868b59bb |
| institution | Kabale University |
| issn | 2211-7156 |
| language | English |
| publishDate | 2025-09-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj-art-86c800dc7e654d3cb8702d40868b59bb2025-08-25T04:14:24ZengElsevierResults in Chemistry2211-71562025-09-011710263510.1016/j.rechem.2025.102635Non-Hermitian bonding, electronic structure, and mass fluctuation of two-dimensional double-layer transition metal chalcogenide MX2 (M = Mo, W; X = S, Se, Te)Yaorui Tan0Maolin Bo1Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology (EBEAM) of Chongqing, Yangtze Normal University, Chongqing 408100, ChinaCorresponding author.; Key Laboratory of Extraordinary Bond Engineering and Advanced Materials Technology (EBEAM) of Chongqing, Yangtze Normal University, Chongqing 408100, ChinaThis study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band gaps, deformation bond energies, and non-Hermitian bonding characteristics across various MX2 compounds, we comprehensively examine their electronic properties and atomic bonding behavior. In the MoS₂/WSe₂ heterostructure, the 0.13e charge transfer from Mo to S causes significant fluctuations in electron mass (2.48 × 10−30 kg for Mo), indicating a direct relationship between charge transfer and electron mass fluctuations, thereby affecting atomic bonds and electronic states; The band gap of the MoS₂/WSe₂ heterojunction is 0.933 eV, which is in sharp contrast to the homogeneous bilayer, indicating that the heterojunction exhibits significant band gap modulation compared to the homogeneous bilayer. These findings provide a theoretical foundation for advancing the application of these materials.http://www.sciencedirect.com/science/article/pii/S2211715625006186Transition metal chalcogenideNon-Hermitian bondingFluctuation of electron mass |
| spellingShingle | Yaorui Tan Maolin Bo Non-Hermitian bonding, electronic structure, and mass fluctuation of two-dimensional double-layer transition metal chalcogenide MX2 (M = Mo, W; X = S, Se, Te) Results in Chemistry Transition metal chalcogenide Non-Hermitian bonding Fluctuation of electron mass |
| title | Non-Hermitian bonding, electronic structure, and mass fluctuation of two-dimensional double-layer transition metal chalcogenide MX2 (M = Mo, W; X = S, Se, Te) |
| title_full | Non-Hermitian bonding, electronic structure, and mass fluctuation of two-dimensional double-layer transition metal chalcogenide MX2 (M = Mo, W; X = S, Se, Te) |
| title_fullStr | Non-Hermitian bonding, electronic structure, and mass fluctuation of two-dimensional double-layer transition metal chalcogenide MX2 (M = Mo, W; X = S, Se, Te) |
| title_full_unstemmed | Non-Hermitian bonding, electronic structure, and mass fluctuation of two-dimensional double-layer transition metal chalcogenide MX2 (M = Mo, W; X = S, Se, Te) |
| title_short | Non-Hermitian bonding, electronic structure, and mass fluctuation of two-dimensional double-layer transition metal chalcogenide MX2 (M = Mo, W; X = S, Se, Te) |
| title_sort | non hermitian bonding electronic structure and mass fluctuation of two dimensional double layer transition metal chalcogenide mx2 m mo w x s se te |
| topic | Transition metal chalcogenide Non-Hermitian bonding Fluctuation of electron mass |
| url | http://www.sciencedirect.com/science/article/pii/S2211715625006186 |
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