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

Area of Science:

• Materials Science
• Condensed Matter Physics
• Physical Chemistry

Background:

• Two-dimensional (2D) semiconductor materials offer potential for efficient, flexible, and low-cost solar cells.
• Organic light-absorbing materials combined with 2D semiconductors as contact electrodes are key for next-generation photovoltaics.

Purpose of the Study:

• To investigate the electron transfer dynamics between anthracene (organic absorber) and a MoSSe Janus monolayer (2D semiconductor contact).
• To elucidate the role of adsorption distance, Janus structure, and quantum coherence in electron transfer processes.

Main Methods:

• Non-adiabatic molecular dynamics simulations were employed.
• Calculations focused on electron transfer rates from anthracene to MoSSe, MoS2, and MoSe2 monolayers.

Main Results:

• Electron transfer is significantly faster from anthracene to the selenium side of the MoSSe Janus monolayer compared to the sulfur side.
• Shorter adsorption distances correlate with stronger donor-acceptor coupling, with the Se side exhibiting a smaller distance due to favorable dipole interactions.
• Quantum coherence influences electron transfer times.

Conclusions:

• The intrinsic dipole moment of Janus structures and induced molecular dipoles significantly impact adsorption and electron transfer.
• Dipole interactions are crucial for thermodynamic stability, electronic level alignment, and electron-vibrational dynamics in organic-inorganic interfaces.
• This study provides critical insights for designing efficient organic solar cells utilizing Janus 2D materials.