Electronic structure of the pentacene–gold interface: A density-functional theory study

Li, Hong; Duan, Yiqun; Coropceanu, Veaceslav; Brédas, Jean‐Luc

doi:10.1016/j.orgel.2009.09.003

Cited by 30 publications

(41 citation statements)

References 46 publications

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“…Using this basis set, we obtain an adiabatic ionization energy for the individual pentacene molecule (P1) . Both values are in good agreement with those obtained using similar computational parameters and a plane wave basis set [9].…”

Section: Pc/ausupporting

confidence: 87%

“…Since supercell II and III have very similar properties, in the following we will only compare supercell I and II, see figures 4((a) and (b)). The structural parameters obtained for supercell I are very similar to those obtained using a plane wave basis set [9]. However, supercell II and III provides an overall better agreement with the available experimental data.…”

Section: Pc/ausupporting

confidence: 72%

“…As a first example, we consider the interface between a pentacene crystal (PC) and the Au(1 1 1) surface, which has been widely studied both theoretically [8][9][10][11][12][13] and experimentally [14][15][16][17][18][19][20][21][22][23][24]. We show that the predicted geometries of a pentacene monolayer on Au(1 1 1) recover those observed experimentally.…”

Section: Introductionmentioning

confidence: 73%

“…The lattices with lowest strain are listed in table 1. It can be seen that supercell I, which has been used in earlier reports to model the PC/ Au(1 1 1) surface [9], possesses a rather large internal strain.…”

Section: Pc/aumentioning

confidence: 85%

“…The electronic exchange-correlation (xc) energy has been described by using the generalized gradient approximation (GGA) and the Perdew-Burke 91 (PW91) xc-functional [34]. We use this functional to compare with previous calculations [9], however, note that the GGA-PW91 xc-functional does not include van-der-Waals forces and it will therefore underestimate adsorption energies. We have used a slab geometry with periodic boundary conditions parallel to the surface and mixed (Dirichlet + Neumann) boundary conditions in the direction normal to the surface, the latter allows for describing slabs with different workfunctions on the upper and lower surfaces.…”

Section: Elastic Contribution To the Interface Energymentioning

confidence: 99%

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Method for determining optimal supercell representation of interfaces

Stradi

Jelver

Smidstrup

et al. 2017

J. Phys.: Condens. Matter

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The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of the corresponding matched interface. We apply this method to explore two relevant classes of interfaces for which accurate structural measurements of the interface are available: (i) the interface between pentacene crystals and the (1 1 1) surface of gold, and (ii) the interface between the semiconductor indium-arsenide and aluminum. For both systems, we demonstrate that the presented method predicts interface geometries in good agreement with those measured experimentally, which present nontrivial matching characteristics and would be difficult to guess without relying on automated structure-searching methods.

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Section: Pc/ausupporting

confidence: 87%

Section: Pc/ausupporting

confidence: 72%

Section: Introductionmentioning

confidence: 73%

Section: Pc/aumentioning

confidence: 85%

Section: Elastic Contribution To the Interface Energymentioning

confidence: 99%

See 3 more Smart Citations

Method for determining optimal supercell representation of interfaces

Stradi

Jelver

Smidstrup

et al. 2017

J. Phys.: Condens. Matter

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Evolution of the Nature of Excitons and Electronic Couplings in Hybrid 2D Perovskites as a Function of Organic Cation π‐Conjugation

Dai

Sini

et al. 2021

Adv Funct Materials

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2D perovskites have attracted much attention, due to their organic–inorganic hybrid nature and layered configuration. Multi‐quantum‐well structures then generally form since the inorganic frameworks and organic spacers have typically well‐separated frontier energy levels. Here, it is focused on the opposite picture where wavefunction hybridization occurs between the frontier orbitals of the two components. Such a hybridization emerges upon tuning the strength of electronic coupling between the inorganic and organic layers. A series of model diammonium organic spacers is theoretically designed with varying extent of π‐conjugation along their backbones. Wavefunction hybridization is realized in a Dion‐Jacobson 2D perovskite combining PbI4 inorganic layers with anthracene‐bis(ethan‐1‐ammonium) organic spacers. An analysis of the electronic band structures points to electronic couplings as high as 30–40 meV between the organic and inorganic components. Such couplings can lead to the formation of interfacial hybrid excitons or to the appearance of Dexter‐type energy transfer conducive to phosphorescence in the organic layers. Overall, the results highlight that a variety of excitonic behaviors could be observed by tuning the degree of conjugation of the organic cations and the structural proximity and electronic couplings between the organic and inorganic constituents.

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Fundamentals

Schlesinger¹

2016

Springer Theses

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Electronic structure of the pentacene–gold interface: A density-functional theory study

Cited by 30 publications

References 46 publications

Method for determining optimal supercell representation of interfaces

Method for determining optimal supercell representation of interfaces

Evolution of the Nature of Excitons and Electronic Couplings in Hybrid 2D Perovskites as a Function of Organic Cation π‐Conjugation

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