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Strain engineering of TiS2/WS2 layered heterojunction materials for instrument sensors: A DFT study
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DOI：10.1016/j.chemphys.2025.112950.png)
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Abstract
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Two-dimensional nanomaterials, due to their excellent and tunable optoelectronic properties, show broad prospects in the field of smart musical instrument sensors. In this study, first-principles calculations were employed to systematically investigate the structural, electronic, and optical properties of TiS2/WS2 layered heterojunctions, including TiS2/WS2, TiS2/WS2/TiS2, and WS2/TiS2/WS2. The results indicate that all three heterojunctions are indirect bandgap semiconductors, with bandgaps of 0.358 eV, 0.097 eV, and 0.122 eV, respectively. Significant charge transfer occurs at the heterojunction interfaces, with electrons directionally migrating from the WS2 layer to the TiS2 layer, and the transferred charge ranging from 0.27 |e| to 0.41 |e|. Strain effectively modulates the bandgap; when a 6 % tensile strain is applied, all systems transition to a metallic state. Optical analysis reveals that the TiS2/WS2/TiS2 heterojunction exhibits an absorption coefficient as high as 1.82 x 105 cm(-1), and strain can induce a blue shift (compression) or red shift (tension) of the absorption peaks. This work significantly advances the application of two-dimensional materials in smart cello instruments.
Keywords:
TiS2/WS2 heterojunction
Density functional theory
Band structure
Optical adsorption
2D materials
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W
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