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Volumn 82, Issue 19, 2010, Pages

Extracting nondispersive charge carrier mobilities of organic semiconductors from simulations of small systems

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EID: 78649734101     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.193202     Document Type: Article
Times cited : (60)

References (38)
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    • In experiments, temporal relaxation is normally discussed (Refs.), where mean energy is a function of time and E (t→ ) = E. While this approach is suitable for the interpretation of experimental data and time-of-flight-type simulations, where charges are injected on one and collected on the other side of the sample, in simulations with periodic boundary conditions it is more appropriate to consider mean carrier energy as a function of the total number of hopping sites N.
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    • Since we are not interested in the actual temperature dependence of mobility but in its nondispersive value at a given temperature, the morphology equilibrated at this temperature is kept fixed. To study temperature dependence, e.g., an effect of a glass transition (Ref.), the procedure should be repeated for several, equilibrated at different temperatures, morphologies
    • Since we are not interested in the actual temperature dependence of mobility but in its nondispersive value at a given temperature, the morphology equilibrated at this temperature is kept fixed. To study temperature dependence, e.g., an effect of a glass transition (Ref.), the procedure should be repeated for several, equilibrated at different temperatures, morphologies.
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    • note
    • i j, and molecular positions are used in KMC simulations with periodic boundary conditions. Charge carrier mobility is determined as μ = v / F, where v is the averaged projection of the carrier velocity on the direction of the field F. Carrier mobilities are averaged over 100 MD snapshots and six different spatial directions. Simulations were performed using the VOTCA package (Ref.).
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.