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In organic semiconductors, the sudden appearance of deep traps (30–100 meV) below 100–200 K is frequently observed experimentally even in highly crystalline films and single crystals. We analyzed this phenomenon by molecular dynamics combined with semi-empirical quantum chemical calculation, and found that defect levels are concealed by thermal disorder at high temperatures but appear as hole traps at low temperatures. We propose that the thermal energetic disorder may lead to a considerably large thermoelectric effect in organic semiconductors

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Computational Analysis of Thermal Energetic Disorder in a Pentacene Crystal: Temperature Dependence of Trap Levels and Possible Novel Thermoelectric Contribution