Journal
PHYSICAL REVIEW B
Volume 82, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.82.205210
Keywords
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Funding
- NSF [DMR-1035480]
- NSF MRI-R2 [DMR-0958596]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1035480] Funding Source: National Science Foundation
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We propose a theoretical method that can predict carrier mobility in disordered semiconducting polymers and organic semiconductors from first principles. The method is based on nonadiabatic ab initio molecular dynamics and static master equation, treating dynamic and static disorder on the same footing. We have applied the method to calculate the hole mobility in disordered poly(3-hexylthiophene) conjugated polymers as a function of temperature and electric field and obtained excellent agreements with corresponding experimental results. The method could be used to explore structure-mobility relation in disordered semiconducting polymers/organic semiconductors and aid rational design of these materials.
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