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oai:figshare.com:article/34032139 2026-09-30T12:08:47Z category_1 category_915 category_7 category_12 category_14 category_16 category_19 category_21 category_873 category_45 category_62 category_64 portal_63 item_type_3 month_year_09_2026

Valley Zeeman Splitting-Enhanced Spin-Forbidden Dark Exciton Formation in Magnetically V‑Doped WSe₂ Monolayer and WSe₂/MoSe₂ Heterostructure Zuoyin Liu (13123792) Yanming Lin (12073166) Zhenyi Jiang (5847611) Aijun Du (1276998) Biophysics Physical Sciences not elsewhere classified Medicine Cell Biology Molecular Biology Physiology Pharmacology Biotechnology Chemical Sciences not elsewhere classified Sociology Marine Biology Cancer ∼ 50 %. valley zeeman splitting significantly extended lifetimes optoelectronic devices due optoelectronic devices based magnetic vanadium doping lived dark excitons lifting valley degeneracy gw plus real forbidden dark excitons synergistically drive spin limitation remain unclear 2 </ sub theoretically revealed reversal symmetry relaxation dynamics fundamental limit formation mechanism formation efficiency exchange interactions enhanced spin effectively suppresses effective strategies body interactions Spin-forbidden dark excitons are promising for optoelectronic devices due to the significantly extended lifetimes. Although their formation mechanism in monolayer MoS₂ has been theoretically revealed, time-reversal symmetry intrinsically protects valley degeneracy, imposing a fundamental limit on the formation efficiency. However, effective strategies to overcome this limitation remain unclear. Here, the photoexcitation and relaxation dynamics in the WSe₂ monolayer and WSe₂/MoSe₂ heterostructure are investigated through nonadiabatic molecular dynamics combined with light–matter interaction and the GW plus real-time Bethe–Salpeter equation. We discover that although many-body interactions, including electron–phonon coupling, electron–hole Coulomb and exchange interactions, and spin–orbit interaction, synergistically drive spin-forbidden dark exciton formation, inherent valley degeneracy restricts the formation efficiency to ∼50%. To overcome this limitation, magnetic vanadium doping is introduced to induce an internal magnetic exchange field that breaks time-reversal symmetry, causing a massive valley Zeeman splitting (>100 meV). This effectively suppresses the competing exciton relaxation channels, enhancing the spin-forbidden dark exciton generation efficiency to 98% in the WSe₂ monolayer and 85% in the WSe₂/MoSe₂ heterostructure. This intrinsic magnetic doping strategy is crucial for lifting valley degeneracy and enhancing spin-forbidden dark exciton formation, providing a foundation for optoelectronic devices based on long-lived dark excitons. 2026-09-30T00:00:00Z Dataset Dataset 10.1021/jacs.6c11560.s002 https://figshare.com/articles/dataset/Valley_Zeeman_Splitting-Enhanced_Spin-Forbidden_Dark_Exciton_Formation_in_Magnetically_V_Doped_WSe_sub_2_sub_Monolayer_and_WSe_sub_2_sub_MoSe_sub_2_sub_Heterostructure/34032139 CC BY-NC 4.0