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• W4387357023 abstract "A twist angle at a van der Waals junction provides a handle to tune its optoelectronic properties for a variety of applications, and a comprehensive understanding of how the twist modulates electronic structure, interlayer coupling, and carrier dynamics is needed. We employ time-dependent density functional theory and nonadiabatic molecular dynamics to elucidate angle-dependent intervalley carrier transfer and recombination in bilayer WS2. Repulsion between S atoms in twisted configurations weakens interlayer coupling, increases the interlayer distance, and softens layer breathing modes. Twisting has a minor influence on K valleys while it lowers Γ valleys and raises Q valleys because their wave functions are delocalized between layers. Consequently, the reduced energy gaps between the K and Γ valleys accelerate the hole transfer in the twisted structures. Intervalley electron transfer proceeds nearly an order of magnitude faster than hole transfer. The more localized wave functions at K than Q values and larger bandgaps result in smaller nonadiabatic couplings for intervalley recombination, making it 3-4 times slower in twisted than high-symmetry structures. B2g breathing, E2g in-plane, and A1g out-of-plane modes are most active during intervalley carrier transfer and recombination. The faster intervalley transfer and extended carrier lifetimes in twisted junctions are favorable for optoelectronic device performance." @default.
• W4387357023 created "2023-10-06" @default.
• W4387357023 creator A5008829628 @default.
• W4387357023 creator A5061633372 @default.
• W4387357023 creator A5066400832 @default.
• W4387357023 creator A5087674282 @default.
• W4387357023 date "2023-10-05" @default.
• W4387357023 modified "2023-10-11" @default.
• W4387357023 title "Twist Angle-Dependent Intervalley Charge Carrier Transfer and Recombination in Bilayer WS₂" @default.
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• W4387357023 doi "https://doi.org/10.1021/jacs.3c09170" @default.

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