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    Quasiparticle electronic structure and excitonic effects in Janus CrSO monolayers are investigated by many-body calculations within first principles

    Zeeshan Abbas1,2, Haiying Song1,2,*, Wenlong Zhang1,2, Danmin Liu3, and Shibing Liu1,2

    • 1Strong-field and Ultrafast Photonics Lab, School of Physics and Optoelectronic Engineering, Beijing University of Technology, Beijing 100124, People's Republic of China
    • 2Key Laboratory of Trans-scale Laser Manufacturing Technology, Ministry of Education, Beijing University of Technology, Beijing 100124, People's Republic of China
    • 3Key Laboratory of Advanced Functional Material, College of Material Science and Engineering, Beijing University of Technology, Beijing 100124, People's Republic of China

    • *Contact author: hysong@bjut.edu.cn

    Phys. Rev. B 114, 245125 – Published 19 October, 2026

    DOI: https://doi.org/10.1103/fmdw-844l

    Abstract

    Transition-metal chalcogenide monolayers, with their intrinsic out-of-plane asymmetry and strong spin-orbit coupling, provide an exceptional platform for emergent excitonic and valley-dependent optoelectronic phenomena. Here, we present a comprehensive many-body investigation of the electronic structure and excitonic properties of the CrSO Janus monolayer using density functional theory, quasiparticle G0W0 calculations, and the spinorial Bethe-Salpeter equation. The quasiparticle band structure reveals an indirect fundamental gap of 0.94 eV and a direct optical gap of 1.97 eV, highlighting pronounced many-body renormalization effects. Spinorial G0W0_BSE calculations uncover a strongly correlated excitonic manifold composed of both dark and bright excitons with large binding energies. In particular, a spin-forbidden dark exciton ξ0d emerges at 1.58eV, followed by a spin-allowed bright exciton ξ1b at 1.70eV, yielding a sizable spin-orbit-induced dark-bright splitting of 119 meV. Analysis of the excitonic spin texture reveals a dominant triplet character for the dark state and a mixed singlet-triplet configuration for the bright exciton. The reciprocal-space exciton wave functions exhibit strong valley localization around the K+ and K− valleys, demonstrating the valley-selective nature of the optical transitions. Furthermore, electron-hole interactions dramatically reshape the optical response, enhancing the absorption intensity by up to 7.4 times relative to the independent-particle picture and generating broadband optical activity spanning 1.77–3.10 eV across the visible and near-ultraviolet regions. These results establish the CrSO Janus monolayer as a promising excitonic material for next-generation valleytronic, optoelectronic, and visible-light-driven energy-conversion technologies.

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