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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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HfS2/MoTe2 vdW heterostructure: bandstructure and strain engineering based on first-principles calculation.

Xinge Yang1, Xiande Qin1, Junxuan Luo1

  • 1Shenzhen Key Laboratory of Advanced Functional Material, College of Material Science and Engineering, Shenzhen University Shenzhen Guangdong 518060 China kmgu@szu.edu.cn liyu@szu.edu.cn.

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This study models HfS2/MoTe2 heterostructures, revealing indirect bandgap semiconducting properties with potential for photovoltaics and UV/visible light detection. Strain can induce a semiconductor-to-metal transition and tune electronic/optical characteristics.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Nanotechnology

Background:

  • Van der Waals (vdW) heterostructures offer tunable electronic and optical properties.
  • Layered transition metal dichalcogenides (TMDs) like MoTe2 and HfS2 are promising for electronic and optoelectronic devices.

Purpose of the Study:

  • To model and simulate a multilayered HfS2/MoTe2 vdW heterostructure.
  • To investigate its electronic band structure, optical properties, and response to external strain.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed for modeling and simulation.
  • Analysis included band structure, optical spectra, and strain-induced effects.

Main Results:

  • Multilayered HfS2/MoTe2 exhibits indirect bandgap semiconducting behavior (0.35–0.51 eV).
  • Type-II band alignment was observed, with MoTe2 and HfS2 dominating VBM and CBM, respectively.
  • Strong absorption in visible/UV regions and a semiconductor-to-metal transition under strain (critical distance 2.54 Å) were identified.
  • Modulation of carrier effective mass and optical properties under strain indicates piezoelectricity.

Conclusions:

  • The HfS2/MoTe2 heterostructure shows promise for photovoltaic and optoelectronic applications.
  • External strain offers a pathway to tune its electronic and optical properties, highlighting its piezoelectric potential.