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<p>First-principles calculations investigate six Janus MoSTe/WSeX (X = S, Se, Te) van der Waals heterostructures. Their stability is confirmed by low binding energies (|Eb|≤ 0.2 eV/Å<sup>2</sup>), indicating feasible preparation. MoSTe/WSeS and MoSTe/WSe2 possess intrinsic vertical electric fields, promoting electron transfer from MoSTe to the WSeX layer for enhanced carrier separation. An applied external field reversibly tunes band edges and bandgaps (0.24 ~ 1.42 eV), with B-type stacking showing greater sensitivity due to stronger interlayer coupling. Calculations predict highly anisotropic optical absorption: in-plane peaks (2 ~ 3.5 eV, visible/near-UV) originate from orbital hybridization, while out-of-plane transitions (4 ~ 6 eV, UV) arise from interlayer charge transfer, modulated by stacking geometry. This work provides a design framework for polarization-sensitive photodetectors, voltage-tunable transistors, and light-emitting devices via stacking and chalcogen substitution.</p> Graphical abstract <p></p>

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Structural stability, tunable band alignment, and optical properties of van der Waals heterostructures Janus MoSTe/WSeX (X = S, Se, Te) for optoelectronic applications

  • 期刊论文

  • 发表日期：

    2026年5月26日

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  • Xuerong Xu,
  • Jinlong Nan,
  • ZhiBo Zhang,
  • QingMiao Hu,
  • Deyun Liu,
  • Zheng Zhu,
  • Ci Wang

摘要

First-principles calculations investigate six Janus MoSTe/WSeX (X = S, Se, Te) van der Waals heterostructures. Their stability is confirmed by low binding energies (|Eb|≤ 0.2 eV/Å2), indicating feasible preparation. MoSTe/WSeS and MoSTe/WSe2 possess intrinsic vertical electric fields, promoting electron transfer from MoSTe to the WSeX layer for enhanced carrier separation. An applied external field reversibly tunes band edges and bandgaps (0.24 ~ 1.42 eV), with B-type stacking showing greater sensitivity due to stronger interlayer coupling. Calculations predict highly anisotropic optical absorption: in-plane peaks (2 ~ 3.5 eV, visible/near-UV) originate from orbital hybridization, while out-of-plane transitions (4 ~ 6 eV, UV) arise from interlayer charge transfer, modulated by stacking geometry. This work provides a design framework for polarization-sensitive photodetectors, voltage-tunable transistors, and light-emitting devices via stacking and chalcogen substitution.

Graphical abstract