Unified Dynamic Approach for Simulating Quantum Tunneling and Thermionic Emission at Metal-Organic Interfaces

Injection from metallic electrodes serves as a main channel of charge generation in organic semiconducting devices and the quantum effect is normally regarded essential. We develop dynamic approach based upon surface-hopping (SH) algorithm classical device modeling, by which both tunneling thermionic emission charge-carrier injection at metal-organic interfaces are concurrently investigated. The injected charges electrode observed to spread quickly onto molecules, followed an accumulation close interface, induced built-in electric field. compare Ehrenfest dynamics on mean-field level SH simulating temperature dependence charge-injection it found that former leads improper result, efficiency decreases with increasing room-temperature regime while results credible. relationship between applied bias voltage suggests dominates low-threshold characteristics molecular crystals, further supported calculation small entropy change during process. An optimum interfacial width for interface also quantified can be utilized understand role buffer layer practical devices.