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Article Abstract
Artificial van der Waals (vdW) heterojunctions assembled by atomically-thin two-dimensional (2D) materials have demonstrated new physical phenomena and unusual properties, thus triggering new electronic, optoelectronic, valleytronic and photocatalytic application. Herein, the electronic band structures of different vdW heterojunctions based on ternary Mo W Y (Y = S, Se; x = 0-1) monolayer with five stacking orders (AA, AA[Formula: see text], A[Formula: see text]B, AB, AB[Formula: see text]) have been investigated using first principle calculations. The direct/indirect band gap has been obtained in the AA[Formula: see text] stacking type-II heterojunctions, ranging from 0.538 eV to 1.260 eV, that are determined by the interlayer distances and stoichiometries. The estimated power conversion efficiency of the AA[Formula: see text] stacking type-II heterojunction varied from 9.1% to 23.4%. The type-I heterojunctions have also been predicted when semiconducting 2H-MoTe monolayer stacks with the specific Mo W Se monolayer, which are MoTe/MoWSe and MoTe/MoWSe. The reported theoretical results can provide broader 2D materials design possibility for the functional devices.
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| http://dx.doi.org/10.1088/1361-648X/ab3f77 | DOI Listing |
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