Abstract:

We perform a theoretical investigation of the electron–surface optical phonon (SOP) interaction in Van der Waals heterostructures (vdWHs) formed by monolayer graphene (1LG) and transition metal dichalcogenides (TMDCs), using eigenenergies obtained from the tight-binding Hamiltonian for electrons. Our analysis reveals that the SOP interaction strength strongly depends on the specific TMDC material. TMDC layers generate localized SOP modes near the 1LG/TMDC interface, serving as effective scattering centers for graphene carriers through long-range Fröhlich coupling. This interaction leads to resonant coupling of electronic sub-levels with SOP, resulting in Rabi splitting of the electronon energy levels. We further explore the influence of different TMDCs, such as WS2, WSe2, MoS2, and MoSe2, on transport properties such as SOP-limited mobility, resistivity, conductivity, and scattering rates across various temperatures and charge carrier densities. Our analysis confirms that at elevated temperatures and low carrier densities, surface optical phonon scattering becomes a dominant factor in determining resistivity. Additionally, we investigate the Auger recombination process at the 1LG/TMDC interface, showing that both Auger and SOP scattering rates increase significantly at room temperature and higher, ultimately converging to constant values as the temperature rises. In contrast, their impact is minimal at lower temperatures. These results highlight the potential of 1LG/TMDC-based vdWHs for controlling key processes, such as SOP interactions and Auger recombination, paving the way for high-performance nanoelectronic and optoelectronic devices.

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