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<p>Transition metal dichalcogenides (TMDCs) are promising candidates for future nano-transistor channels due to their outstanding intrinsic transport properties. However, their electron mobility is highly sensitive to the surrounding dielectric, often falling well below theoretical expectations. In this work, we explore how a stacked Al<sub>2</sub>O<sub>3</sub> dielectric affects electron mobility in monolayer WS<sub>2</sub> using first-principles quantum transport simulations. We identify that fluctuations in the electrostatic potential, arising from the disordered structure of Al<sub>2</sub>O<sub>3</sub>, significantly degrade mobility, especially when WS<sub>2</sub> interfaces with under-coordinated aluminum atoms. Our calculated mobilities (≃1–30 cm<sup>2</sup>/(V ⋅ s)) align with experimental observations and remain far from the ideal limit (≃300 cm<sup>2</sup>/(V ⋅ s)). We further demonstrate that encapsulating WS<sub>2</sub> with hexagonal boron nitride (hBN) or employing a crystalline oxide can recover high mobility values. However, these strategies introduce trade-offs in electrostatic control and fabrication complexity, underlining the need for careful dielectric engineering in TMDC-based devices.</p>

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Mobility calculation in disordered WS2-Al2O3 stacks from first principles

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年8月1日

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  • Mauro Dossena,
  • Benoit Van Troeye,
  • Fabian Ducry,
  • Jiang Cao,
  • Aryan Afzalian,
  • Geoffrey Pourtois,
  • Mathieu Luisier

摘要

Transition metal dichalcogenides (TMDCs) are promising candidates for future nano-transistor channels due to their outstanding intrinsic transport properties. However, their electron mobility is highly sensitive to the surrounding dielectric, often falling well below theoretical expectations. In this work, we explore how a stacked Al2O3 dielectric affects electron mobility in monolayer WS2 using first-principles quantum transport simulations. We identify that fluctuations in the electrostatic potential, arising from the disordered structure of Al2O3, significantly degrade mobility, especially when WS2 interfaces with under-coordinated aluminum atoms. Our calculated mobilities (≃1–30 cm2/(V ⋅ s)) align with experimental observations and remain far from the ideal limit (≃300 cm2/(V ⋅ s)). We further demonstrate that encapsulating WS2 with hexagonal boron nitride (hBN) or employing a crystalline oxide can recover high mobility values. However, these strategies introduce trade-offs in electrostatic control and fabrication complexity, underlining the need for careful dielectric engineering in TMDC-based devices.