First-principles determination of charge carrier mobility in disordered semiconducting polymers

Zhang, Xu; Zi, Li; Lü, Gang

doi:10.1103/physrevb.82.205210

Cited by 28 publications

(47 citation statements)

References 38 publications

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“…In the Appendix, we provide a brief description of the multiscale method and the relevant computational parameters. The method has been applied to study carrier mobility in disordered semiconducting polymers 30 and conjugated polyelectrolytes (CPEs). 33 In crystalline organic semiconductors there are two types of molecular packing: slipped-cofacial and herringbone.…”

Section: ■ Computation Methods and Parametersmentioning

confidence: 99%

“…The justification and validation of this scheme can be found elsewhere. 30 The NAMD is subsequently carried out for the home cube to determine the transition rates between these wave functions.…”

Section: ■ Computation Methods and Parametersmentioning

confidence: 99%

“…To model charge transport in disordered small molecules, we use a first-principles-based multiscale method 30,31 that combines Born−Oppenheimer molecular dynamics (BOMD) for determining ground-state wave functions and energies, nonadiabatic molecular dynamics (NAMD) 32 for evaluating the phonon-assisted transition rates between the charge carrier states, and the master equation simulation to calculate the carrier mobilities. The system of interest (190 nm in each dimension) is divided into 100 × 100 × 100 cubes for which the carrier mobilities are determined as a function of temperature, electric field, and molecular packing.…”

Section: ■ Computation Methods and Parametersmentioning

confidence: 99%

“…This paper is organized as follows. First, the computational method for a first-principles simulation of the mobility is briefly discussed; more details can be found in the Appendix and in ref 30. Subsequently, the drift-diffusion model for current density− voltage (J−V) behavior is introduced, after which the outcome of the first-principles simulation and the drift-diffusion modeling is analyzed.…”

Section: ■ Introductionmentioning

confidence: 99%

“…To overcome this key problem, we have recently developed a first-principles method that can predict carrier mobility in disordered semiconductors without empirical input or adjustable parameters. 30 This method treats both dynamic and static disorder at the same footing and does not involve perturbation theories or harmonic approximation for phonons. In conjunction with a master equation approach, this method allows us to study charge transport in length scales that are relevant to realistic devices.…”

Section: ■ Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Hole Transport in Diketopyrrolopyrrole (DPP) Small Molecules: A Joint Theoretical and Experimental Study

Zhang

et al. 2013

J. Phys. Chem. C

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Charge transport in 3,6-bis[5-(benzofuran-2-yl)-thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo [3,4-c]pyrrole-1,4-dione [DPP(TBFu) 2 ] small molecules, a model donor material for organic photovoltaics, is studied by combined first-principles simulations and experiments. The dependence of the hole mobility on electric field, temperature, and molecular packing is examined in detail. Phononassisted hole transition rates and energetic disorder are identified as key intrinsic factors that control the hole mobility in DPP small molecules, with the latter playing a more important role than the former. In order to explain the substantial mobility differences between the as-cast and annealed films, we examine the effect of energetic traps on charge transport. For a trapping energy of 0.4 eV and a trap density of 1.5 × 10 17 /cm 3 , we find that 98% of the carriers are trapped and the mobility drops by 2 orders of magnitude. With trap densities of 4.5 × 10 18 /cm 3 and 1.5 × 10 17 /cm 3 and trapping energy of 0.4 eV, we can reproduce the experimental mobilities for the as-cast and annealed films, respectively. Finally, we speculate on possible molecular defects that could act as traps for the holes.

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Section: ■ Computation Methods and Parametersmentioning

confidence: 99%

Section: ■ Computation Methods and Parametersmentioning

confidence: 99%

Section: ■ Computation Methods and Parametersmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Hole Transport in Diketopyrrolopyrrole (DPP) Small Molecules: A Joint Theoretical and Experimental Study

Zhang

et al. 2013

J. Phys. Chem. C

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Charge Transport in Amorphous Organic Semiconductors: Effects of Disorder, Carrier Density, Traps, and Scatters

Duan

et al. 2014

Israel Journal of Chemistry

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In real devices, organic semiconductors are largely amorphous. Because accurate molecular packing in them cannot be obtained, the relationship between the molecular structure and the material properties can be difficult to understand. Nevertheless, knowing the charge transport processes is essential to material and device engineering. In amorphous organic semiconductors, charge transport is often apprehended as a hopping process that can be described using the Marcus or MillerAbrahams equations. The intrinsic disorder and frequently present traps have a great influence on the charge mobility. Carrier density, which would affect the effective density of states and create spacecharge perturbations, is also one important factor in the charge transport process. Herein, recent advances in the charge transport mechanism in amorphous organic semiconductors are summarized. The influences of disorder, carrier density, traps, and scatters are discussed in detail.

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A Fortran program for calculating electron or hole mobility in disordered semiconductors from first-principles

Li¹,

Zhang²,

Lü³

2011

Computer Physics Communications

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A Fortran program is developed to calculate charge carrier (electron or hole) mobility in disordered semiconductors from first-principles. The method is based on non-adiabatic 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 experimental results. The program 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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First-principles determination of charge carrier mobility in disordered semiconducting polymers

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Cited by 28 publications

References 38 publications

Hole Transport in Diketopyrrolopyrrole (DPP) Small Molecules: A Joint Theoretical and Experimental Study

Hole Transport in Diketopyrrolopyrrole (DPP) Small Molecules: A Joint Theoretical and Experimental Study

Charge Transport in Amorphous Organic Semiconductors: Effects of Disorder, Carrier Density, Traps, and Scatters

A Fortran program for calculating electron or hole mobility in disordered semiconductors from first-principles

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