Accelerated Electron-Hole Separation at the Organic-Inorganic Anthracene/Janus MoSSe Interface

Organic light-absorbing materials with two-dimensional semiconductor layers as contact electrodes are promising for efficient and flexible low-cost solar cells. Considering anthracene as an absorber and a MoSSe Janus monolayer, we use non-adiabatic molecular dynamics to show that electron transfer from anthracene to MoSSe is faster on the Se side than the S side. The transfer from anthracene to MoS₂ and MoSe₂ monolayers takes intermediate times. As a rule, we find that a shorter adsorption distance produces a stronger donor-acceptor coupling. The smaller distance on the Se side is rationalized by the attractive force between the intrinsic dipole moment of the Janus structure and that of the molecule induced due to adsorption. Quantum coherence also affects the transfer time. The study provides detailed insights into adsorption of molecules on Janus structures and the resulting electronic and electron vibrational interactions. The results suggest that the dipole interaction plays an important role in the thermodynamic stability, alignment of electronic levels, and electron vibrational dynamics.