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<p>Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examine the structural stability and interlayer binding properties of PtSe<sub>2</sub>. Our DMC study reveals that AA and AB-r bilayer stacking modes are nearly degenerate, highlighting the significant role of interlayer hybridization in offsetting the energy cost due to larger interlayer separations in the AB-r mode. Additionally, our DMC-benchmarked DFT calculations with the r<sup>2</sup>SCAN+rVV10 functional uncover pronounced stacking polymorphism in few-layer PtSe<sub>2</sub>, driven by degenerate AA and AB-r interfaces, which leads to substantial band gap variations across different stacking configurations. This polymorphism, along with selenium vacancies, influences a layer-dependent metal-insulator transition observed in few-layer PtSe<sub>2</sub>. Our findings emphasize the importance of both van der Waals interactions and interlayer hybridization in determining the phase stability and electronic properties of PtSe<sub>2</sub>, advancing our understanding of its fundamental properties and refining theoretical models for practical applications in nanoelectronic devices.</p>

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Stacking polymorphism of PtSe2: its implication to layer-dependent metal-insulator transitions

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年4月30日

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  • Jeonghwan Ahn,
  • Iuegyun Hong,
  • Gwangyoung Lee,
  • Hyeondeok Shin,
  • Anouar Benali,
  • Yongkyung Kwon,
  • Jaron T. Krogel

摘要

Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examine the structural stability and interlayer binding properties of PtSe2. Our DMC study reveals that AA and AB-r bilayer stacking modes are nearly degenerate, highlighting the significant role of interlayer hybridization in offsetting the energy cost due to larger interlayer separations in the AB-r mode. Additionally, our DMC-benchmarked DFT calculations with the r2SCAN+rVV10 functional uncover pronounced stacking polymorphism in few-layer PtSe2, driven by degenerate AA and AB-r interfaces, which leads to substantial band gap variations across different stacking configurations. This polymorphism, along with selenium vacancies, influences a layer-dependent metal-insulator transition observed in few-layer PtSe2. Our findings emphasize the importance of both van der Waals interactions and interlayer hybridization in determining the phase stability and electronic properties of PtSe2, advancing our understanding of its fundamental properties and refining theoretical models for practical applications in nanoelectronic devices.