Reevaluation of electronic polarization energies in organic molecular crystals

Sato, Naoki; Inokuchi, Hiroo; Silinsh, E. A.

doi:10.1016/0301-0104(87)80041-1

Cited by 127 publications

(101 citation statements)

References 40 publications

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“…As for the gas-phase molecule, the ionization energy is 6.6 eV (Ref. 33) and E t = 5.2 eV, 34 the pentacene mid-gap is located 1.2 eV above the metal work-function. (b) In a LDA-DFT (or GGA-DFT) approach, the KohnSham energy gap is too small (see Eq.…”

Section: A Methods Of Calculationmentioning

confidence: 99%

“…(1)); in the gas-phase pentacene, E KS = 1.1 eV (1.6 eV in our basis set) and E t = 5.2 eV. 34 For pentacene on Au(111), E t is reduced due to surface polarization effects; we determine E t analyzing the case of a single molecule on the surface. In our approach, we first obtain U by means of the equation: U = eV IDIS /n, 23 calculations (see Sec.…”

Section: A Methods Of Calculationmentioning

confidence: 99%

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Charging energy and barrier height of pentacene on Au(111): A local-orbital hybrid-functional density functional theory approach

Pieczyrak

Abad

Ortega

2011

The Journal of Chemical Physics

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We analyze the pentacene/Au(111) interface by means of density functional theory (DFT) calculations using a new hybrid functional; in our approach we introduce, in a local-orbital formulation of DFT, a hybrid exchange potential, and combine it with a calculation of the molecule charging energy to properly describe the transport energy gap of pentacene on Au(111). Van der Waals forces are taken into account to obtain the adsorption geometry. Interface dipole potentials are also calculated; it is shown that the metal/pentacene energy level alignment is determined by the potential induced by the charge transfer between the metal surface and the organic material, as described by the induced density of interface states model. Our results compare well with the experimental data.

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Section: A Methods Of Calculationmentioning

confidence: 99%

Section: A Methods Of Calculationmentioning

confidence: 99%

Charging energy and barrier height of pentacene on Au(111): A local-orbital hybrid-functional density functional theory approach

Pieczyrak

Abad

Ortega

2011

The Journal of Chemical Physics

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“…While there have been a number of studies to determine the polarization energy due to a positive charge in pentacene, 35,[50][51][52][53] evaluations of the polarization energy in C 60 due to a positive or negative 60 ,C P + is 1.1 -1.4 eV; by comparison to available gas-phase electron affinity (EA) data, 60 ,C P − is in the range 1.4 -1.6 eV, that is, it is either equal to, or greater by up to 0.5 eV than 60 ,C P + . These numbers suggest that 60 , which is opposite to the trend observed for the unsubstituted linear oligoacenes,…”

Section: Bulk Polarization Energymentioning

confidence: 99%

“…Experimentally, if we take for the polarization energy due to a negative charge carrier on a C 60 molecule ( 60 ,C P − ) the value of 1.4 eV at which 60 60 , , 51,54 there is an estimated difference of about 0.2 eV with the polarization energy due to a positive charge carrier in pentacene ( , 5 …”

Section: Bulk Polarization Energymentioning

confidence: 99%

Polarization Energies at Organic–Organic Interfaces: Impact on the Charge Separation Barrier at Donor–Acceptor Interfaces in Organic Solar Cells

Ryno

Risko

et al. 2016

ACS Appl. Mater. Interfaces

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We probe the energetic landscape at a model pentacene/fullerene-C 60 interface to investigate the interactions between positive and negative charges, which are critical to the processes of charge separation and recombination in organic solar cells. Using a polarizable force field, we find that polarization energy, i.e. the stabilization a charge feels due to its environment, is larger at the interface than in the bulk for both a positive and a negative charge. The combination of the charge being more stabilized at the interface and the Coulomb attraction between the charges, results in a barrier to charge separation at the pentacene-C 60 interface that can be in excess of 0.7 eV for static configurations of the donor and acceptor locations. However, the impact of molecular motions, i.e., the dynamics, at the interface at room temperature results in a distribution of polarization energies and in charge separation barriers that can be significantly reduced. The dynamic nature of the interface is thus critical, with the polarization energy distributions indicating that sites along the interface shift in time between favorable and unfavorable configurations for charge separation.

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“…However, to make sure that the conclusions pertain to a physically relevant situation, we have used the input data corresponding to the anthracene crystal which was the standard testing case for previous theories [1,2,7,8,[14][15][16][17][18] They are essentially the same as in the most recent paper on anthracene [18]. In view of the continuing discussion in the literature [3,4,[15][16][17][18][19] it was • not clear whether the band gap EG = 4.42 eV or EG = 4.25 eV would be appropriate for the anthracene crystal. Due to the model nature of the present paper, this issue is of secondary importance here.…”

Section: Implementation and Input Datamentioning

confidence: 99%

Cluster Model of Charge Transfer Excitons in Molecular Crystals. I. Neat Crystals

Petelenz¹,

Eilmes²

1991

Acta Phys. Pol. A

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A two-dimensional finite cluster model is proposed to describe the coupling of low energy charge transfer and Frenkel states of an anthracene-like molecular crystal. The results confirm most of the qualitative conclusions of the extensively used linear crystal model, but suggest the necessity to review some of its quantitative results. Potential usefulness of the cluster model for the description of doped crystals is pointed out.

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Reevaluation of electronic polarization energies in organic molecular crystals

Cited by 127 publications

References 40 publications

Charging energy and barrier height of pentacene on Au(111): A local-orbital hybrid-functional density functional theory approach

Charging energy and barrier height of pentacene on Au(111): A local-orbital hybrid-functional density functional theory approach

Polarization Energies at Organic–Organic Interfaces: Impact on the Charge Separation Barrier at Donor–Acceptor Interfaces in Organic Solar Cells

Cluster Model of Charge Transfer Excitons in Molecular Crystals. I. Neat Crystals

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