A Theoretical Study of the Electron–Surface Optical Phonon Interaction in Monolayer Transition Metal Dichalcogenides Deposited on SiC and hexagonal BN Dielectric Substrates in the Vicinity of the Points K+(K−) of the Brillouin Zone

We theoretically investigated the electron–surface optical phonon interaction across the long-range Fröhlich coupling in monolayer transition metal dichalcogenides, such as WS2, WSe2, MoS2, and MoSe2 monolayers, on SiC and hexagonal BN dielectric substrates. We employed the effective Hamiltonian in the K+(K−) valley of the hexagonal Brillouin zone to assess the electronic energy shifts induced by the interaction between electronic states and surface polar optical phonons. Our results indicate that the interaction between electrons and surface optical phonons depends upon the polar nature of the substrate. We have also calculated the polaronic oscillator strength, as well as the polaronic scattering rate of the lower polaron state in monolayer WS2, WSe2, MoS2, and MoSe2 on SiC and hexagonal BN dielectric substrates. As a result, we have theoretically proved the following: firstly, the enhancement of the polaronic scattering rate with temperature, and secondly, the notable influence of the careful selection of surrounding dielectrics on both the polaronic oscillator strength and the polaronic scattering rate. Thus, optimal dielectrics would be those exhibiting both elevated optical phonon energy and a high static dielectric constant.