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Structural engineering of bilayer PtSe2 thin films: a first-principles study.

Limei Fang1, Weizheng Liang1, Qingguo Feng1

  • 1Key Laboratory of Advanced Technologies of Materials, Ministry of Education, and Institute of Materials Dynamics, Southwest Jiaotong University, Chengdu, Sichuan 610031, People's Republic of China.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|July 26, 2019
PubMed
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Bilayer platinum diselenide (PtSe2) thin films were structurally engineered to tune electronic properties. This research demonstrates how stacking arrangements can broaden the bandgap for advanced electronic device applications.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Nanoscience

Background:

  • Platinum diselenide (PtSe2) is a 2D material with tunable electronic properties based on its layer thickness.
  • Monolayer PtSe2 exhibits promising characteristics for electronic devices.
  • Controlling the bandgap of multilayer PtSe2 is crucial for tailored applications.

Purpose of the Study:

  • To investigate bilayer PtSe2 thin films through structural engineering.
  • To explore the impact of different stacking modes on electronic and transport properties.
  • To identify optimal structural configurations for enhanced material performance.

Main Methods:

  • Utilizing first-principles calculations to model bilayer PtSe2.
  • Evaluating various van der Waals correction schemes, with optB86b showing superior accuracy for the semiconductor-metal transition.
  • Constructing six distinct bilayer PtSe2 stacking configurations.

Main Results:

  • Structural engineering effectively broadens the bandgap of bilayer PtSe2.
  • Different stacking modes significantly influence electronic and transport properties.
  • Calculations included carrier mobility, dynamical stability, and Raman spectra analysis.

Conclusions:

  • Bilayer PtSe2 can be structurally engineered to tune its electronic properties, particularly the bandgap.
  • The optB86b van der Waals correction scheme accurately describes the semiconductor-metal transition in PtSe2 films.
  • Tailoring the stacking of PtSe2 layers offers a pathway for developing advanced electronic and optoelectronic devices.