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Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructures

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Abstract

Context

Two-dimensional semiconductor materials have received much attention in recent years due to their wide variety of applications in the field of nano-optoelectronic devices. In this project, we applied stresses ranging from −6 to +6% to the ZrSe2/HfSe2 heterostructure and systematically investigated its electrical and optical properties. It is discovered that stress can effectively modulate the forbidden bandwidth of the ZrSe2/HfSe2 heterojunction; whereas, under compressive stress, the forbidden bandwidth of the material decreases further until the bandgap is zero, leading to the material’s transformation from semiconductor to metal. The forbidden band gap of the ZrSe2/HfSe2 heterojunction increases with increasing horizontal biaxial tensile strain. We discovered that the light absorption performance of this heterostructure is significantly better than that of its similar monomolecular layer and that its light absorption intensity can reach an order of magnitude of 104. Under compressive and tensile stresses, the ZrSe2/HfSe2 heterojunctions exhibit different degrees of red or blue shift. The results indicate that constructing ZrSe2/HfSe2 heterojunctions and applying horizontal biaxial stresses to them can significantly modulate the optoelectronic properties of the materials. ZrSe2/HfSe2 heterojunction is a new type of high-performance photogenerated carrier transport device with a wide range of applications.

Methods

The calculations in this study are carried out the first principles approach of density functional theory, as implemented in the CASTEP module of Materials-Studio2019. The researchers used an ultrasoft reaction potential to calculate the interactions between the ion core and the electrons and applied the Perdew-Burke-Ernzerhof (PBE) and the generalized gradient approximation (GGA) to perform the calculations. The Monkhorst-Pack technique was employed to create the k-point samples utilized for integration on the Brillouin zone, and the k-point grid was uniformly 6 × 6 × 1. In addition, in order to avoid interactions between the atomic layers affecting the properties and stability of the material, such interactions were prevented by adding a 30 Å vacuum layer. Using a plane-wave energy cutoff of 500 eV and the convergence accuracy of the iterative process was set to 1 × 10−5 eV to ensure the accuracy of the computational results, and in addition. The maximum stress in the lattice was limited to less than 0.05 GPa or the interaction force between neighboring atoms was lower than 0.03 eV/Å. For the calculation of the properties of the optical properties, a k-point grid of 18 × 18 × 1 is used for optimization, and the polarization direction of the material is not taken into account, considering that the material is isotropic. This study proposes to apply the Tkatchenko-Scheffler (TS) dispersion correction method in DFT-D to appropriately represent the interlayer van der Waals interaction forces to solve inaccuracies in the computation of van der Waals interactions via density functional theory.

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Funding

Foundation: National Natural Science Foundation of China (Approval No. 11102118); Liaoning Province “Millions of Talents Project” Fund (Approval No. 100010131).

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Authors and Affiliations

  1. School of Architecture and Civil Engineering, Shenyang University of Technology, Shenyang, 110870, China

    Xingbin Wei, Lu Yang, Shihang Sun, Yanshen Zhao & Huaidong Liu

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  1. Xingbin Wei
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  4. Yanshen Zhao
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  5. Huaidong Liu
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Correspondence to Lu Yang.

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Wei, X., Yang, L., Sun, S. et al. Strain-induced effects on the optoelectronic properties of ZrSe2/HfSe2 heterostructures. J Mol Model 30, 3 (2024). https://doi.org/10.1007/s00894-023-05793-0

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