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Signatures of valley drift in the diversified band dispersions of bright, gray, and dark excitons in MoS2 monolayers under uniaxial strains

Ching-Hung Shih1, Guan-Hao Peng2, Ping-Yuan Lo2, Wei-Hua Li2, Mei-Ling Xu2, Chao-Hsin Chien1,*, and Shun-Jen Cheng2,†

  • *Contact author: chchien@nycu.edu.tw
  • †Contact author: sjcheng@nycu.edu.tw

Phys. Rev. B 111, 245422 – Published 18 June, 2025

DOI: https://doi.org/10.1103/qmyy-vn1x

Abstract

We present a comprehensive theoretical investigation of the excitonic properties of uniaxially strained transition-metal dichalcogenide monolayers (TMD-MLs) by solving the Bethe-Salpeter equation (BSE) in the Wannier tight-binding scheme established on the base of first-principles. The presence of a uniaxial strain in a MoS2-ML is shown to impact most the spin-forbidden exciton states, i.e., gray exciton (GX) and dark exciton (DX) states. As a consequence of strain-induced valley drift and electron-hole exchange interaction, imposing a uniaxial strain onto a MoS2-ML dramatically reshapes the band dispersion of DX from a parabola to a Mexican-hat-like profile, accompanying with unusual sign-reversal of the exciton effective mass and slight strain-activated brightness. Contrarily, the band dispersion of spin-forbidden GX yet remains parabolic but is characterized by a drastically reduced effective mass by an imposed strain. The first-principles-based studies further predict the strain-induced diversification of the exciton diffusivities, transition dipoles, and angle-resolved optical patterns of bright excitons, GXs, and DXs in uniaxially strained TMD-MLs, suggesting the feasibility of spatially resolving spin-allowed and -forbidden excitons in exciton transport and optical spectroscopy experiments.

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