2022
DOI: 10.1021/acs.jpclett.2c01177
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Enhanced Electron Transfer and Spin Flip through Spin–Orbital Couplings in Organic/Inorganic Heterojunctions: A Nonadiabatic Surface Hopping Simulation

Abstract: The circumstances of transferred electrons across organic/inorganic interfaces have attracted intensive interest because of the distinctive electronic structure properties of those two components. Leveraging ab initio nonadiabatic molecular dynamics methods in conjunction with spin dynamics induced by spin−orbital couplings (SOCs), this study reports two competitive channels during photoinduced dynamical processes in the prototypical ZnPc/monolayer MoS 2 heterojunction. Interestingly, the electron-transfer and… Show more

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Cited by 5 publications
(4 citation statements)
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“…The NAC matrix, as shown in Figure e and f, was determined using the spin-diabatic representation, which allows one to clearly distinguish the contributions from electron–phonon coupling (EPC) and SOC components. This distinction is essential for understanding the physical picture of spin dynamics. , Specifically, the EPC component primarily governs the coupling between adjacent orbitals with the same spin states, whereas the SOC component encompasses not only supplies the coupling between identical spin states but also contributes to the coupling between opposite spin states. Our results reveal that the EPC component between the spin-down states of the two layers is significantly larger than that between the spin-up states, revealing the faster charge transfer rate associated with process ① in comparison to process ③.…”
Section: Spin Relaxation Dynamics After Laser Pulsementioning
confidence: 99%
“…The NAC matrix, as shown in Figure e and f, was determined using the spin-diabatic representation, which allows one to clearly distinguish the contributions from electron–phonon coupling (EPC) and SOC components. This distinction is essential for understanding the physical picture of spin dynamics. , Specifically, the EPC component primarily governs the coupling between adjacent orbitals with the same spin states, whereas the SOC component encompasses not only supplies the coupling between identical spin states but also contributes to the coupling between opposite spin states. Our results reveal that the EPC component between the spin-down states of the two layers is significantly larger than that between the spin-up states, revealing the faster charge transfer rate associated with process ① in comparison to process ③.…”
Section: Spin Relaxation Dynamics After Laser Pulsementioning
confidence: 99%
“…These TMDs have received great interest in the past few years due to their potential applications in various fields including photovoltaic devices, ,, luminescence devices, , transistors, , and photodetectors . In addition to the tunable optoelectronic properties via modulation of layer numbers, these TMDs can also be combined together with various kinds of 0D, 1D, 2D, and 3D materials to form hybrid vdW heterojunctions, providing new optoelectronic properties absent in pure TMDs. ,,,,, Therefore, the TMD-based vdW heterostructures are considered as prototypes for exploring the complicated photoinduced dynamics in vdW heterostructures with NAMD simulations. , …”
Section: Applicationsmentioning
confidence: 99%
“…As of now, we have demonstrated effective interlayer AFM-to-FiM switching in the CrCl 3 /CrBr 3 heterostructures with the AP system, thanks to the synergistic impact of CT+SF dynamics. To further uncover the factors contributing to such a dynamics process, we calculate the nonadiabatic coupling (NAC) matrix between different states using spin-diabatic representation. , The electron–phonon coupling (EPC) and SOC components are depicted in Figure a,b, respectively. First, the SOC component between the spin-up and spin-down states for CrBr 3 (1.89 meV) is larger than the EPC component between the spin-down states of CrBr 3 and spin-down states of CrCl 3 (0.29 meV).…”
mentioning
confidence: 99%