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<p>The density functional theory is used to study MoSe<sub>2</sub> and WSe<sub>2</sub> bilayers. The calculated band structures show an indirect gap (Γ–Q). The spin-orbit coupling and the interlayer hopping split the bands into sub-bands despite global degeneracy. The effective masses and ΔSO(k) are analyzed. A&#xa0;sign reversal in conduction band splitting between MoSe<sub>2</sub> and WSe<sub>2</sub> stems from the metal&#xa0;d and chalcogen&#xa0;p orbital competition. The valence splitting at&#xa0;K (0.245 and 0.477 eV) matches the experiment. WSe<sub>2</sub> shows higher hybridization sensitivity. The results aid the spin-valley device design by quantifying the spin-dependent energy windows.</p>

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Ab initio study of spin-orbit coupling in bilayer MoSe2 and WSe2

  • 期刊论文

  • 发表日期：

    2026年7月28日

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  • E. A. Kolesov

摘要

The density functional theory is used to study MoSe2 and WSe2 bilayers. The calculated band structures show an indirect gap (Γ–Q). The spin-orbit coupling and the interlayer hopping split the bands into sub-bands despite global degeneracy. The effective masses and ΔSO(k) are analyzed. A sign reversal in conduction band splitting between MoSe2 and WSe2 stems from the metal d and chalcogen p orbital competition. The valence splitting at K (0.245 and 0.477 eV) matches the experiment. WSe2 shows higher hybridization sensitivity. The results aid the spin-valley device design by quantifying the spin-dependent energy windows.