Energy disorder and energy level alignment between host and dopant in organic semiconductors

Abstract Energy level alignment between host and dopant molecules plays a critical role in exciton formation and harvesting in light emission zone of organic light-emitting diodes. Understanding the mechanism for predicting energy level alignment is thus important in materials selection for fabricating high-performance organic light-emitting devices. Here we show that host-dopant energy level alignment strongly depends on film thickness and substrate work function by using X-ray and ultraviolet photoemission spectroscopy. Invariant Gaussian density of states fails to explain the experimental data. We speculate that energy disorder in molecules next to the surface dictates the alignment. Ultraviolet photoemission spectroscopy measurements of several archetypical organic semiconductors confirm our speculation. An empirical interface disorder function is derived and used to construct a functional Gaussian density of states to compute host energy levels. Host-dopant energy level alignment is then computed by applying the universal energy alignment rule and is found in excellent agreement with the experimental data.