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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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-09-01
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| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715625006186 |
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| Summary: | 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. |
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| ISSN: | 2211-7156 |