Presentation Information
[9a-PB4-7]A Kinetic Monte Carlo Study on the Origin of Shuttling Traps in Percolation Clusters
Yukiya Watanabe1, Toshio Asada1,2, 〇Hiroyoshi Naito1,2,3 (1.Osaka Metro. Univ., 2.RIMED, 3.Ritsumeikan Univ)
Keywords:
organic semiconductors,shuttling traps,kinetic Monte Carlo simulation
The origin of shuttling traps in amorphous organic semiconductors was investigated using kinetic Monte Carlo (kMC) simulations. Time-of-flight (TOF) transient photocurrent simulations were performed on a 100 × 100 × 100 simple cubic lattice, where hopping sites were distributed according to an occupation probability (p). Charge transport was modeled using the Miller–Abrahams hopping rate with Gaussian energetic disorder.As (p) decreased, the carrier transit time became longer and the transport became increasingly dispersive. This behavior is attributed to the reduction of percolation pathways connecting the electrodes, forcing carriers to follow longer and more tortuous routes. Consequently, back-and-forth hopping events become more frequent.The maximum number of shuttling events during carrier transit was evaluated as a function of (p). A pronounced increase in shuttling events was observed with decreasing (p), indicating that dead-end structures and bottlenecks in percolation clusters promote shuttling-trap formation. These results suggest that geometrical disorder arising from percolation plays a key role in the microscopic origin of shuttling traps.