Theory of optical excitations in dipole-coupled hybrid molecule-semiconductor layers: Coupling of a molecular resonance to semiconductor continuum states

Verdenhalven, Eike; Knorr, Andreas; Richter, Marten; Bieniek, Bjoern; Rinke, Patrick

doi:10.1103/physrevb.89.235314

Cited by 10 publications

(21 citation statements)

References 44 publications

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“…[23], we assume a lattice-periodic arrangement of the organic molecules. Moreover, we assume that the substrate unit cells match the molecule unit cell such that the molecular lattice vectors are integer multiples of the substrate lattice vector, as illustrated in Fig.…”

Section: Transformation Of Molecular Orbitals Into a Bloch Basismentioning

confidence: 99%

“…[23,57]), where we introduce the two-dimensional wave vectors l for the molecular states. The wave vectors l are restricted to the first Brillouin zone of the molecules; see Fig.…”

Section: Transformation Of Molecular Orbitals Into a Bloch Basismentioning

confidence: 99%

“…It can couple electronic states in an inorganic semiconductor nanostructure to Frenkel excitons in the organic component and dominates if wave-function overlap between the organic and the inorganic layer is negligible. Such excitation transfer processes have been the object of experimental [2,3,7,20,21] as well as theoretical studies [15,22,23]. However, since a thorough experimental characterization of the underlying microscopic coupling mechanisms is difficult, theoretical studies can extend knowledge towards a detailed understanding of the excitation transfer dynamics in hybrid systems.…”

Section: Introductionmentioning

confidence: 99%

“…We assume a periodic arrangement of the molecules in the organic layer, as in Ref. [23]. In this way, it is possible to consistently treat both the semiconductor and molecular quantities using a quasimomentum representation [23].…”

Section: Introductionmentioning

confidence: 99%

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Theory of Excitation Transfer between Two-Dimensional Semiconductor and Molecular Layers

et al. 2018

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The geometry-dependent energy transfer rate from an electrically pumped inorganic semiconductor quantum well into an organic molecular layer is studied theoretically. We focus on Förster-type nonradiative excitation transfer between the organic and inorganic layers and include quasimomentum conservation and intermolecular coupling between the molecules in the organic film. (Transition) partial charges calculated from density-functional theory are used to calculate the coupling elements. The partial charges describe the spatial charge distribution and go beyond the common dipole-dipole interaction. We find that the transfer rates are highly sensitive to variations in the geometry of the hybrid inorganic-organic system. For instance, the transfer efficiency is improved by up to 2 orders of magnitude by tuning the spatial arrangement of the molecules on the surface: Parameters of importance are the molecular packing density along the effective molecular dipole axis and the distance between the molecules and the surface. We also observe that the device performance strongly depends on the orientation of the molecular dipole moments relative to the substrate dipole moments determined by the inorganic crystal structure. Moreover, the operating regime is identified where inscattering dominates over unwanted backscattering from the molecular layer into the substrate.

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Section: Transformation Of Molecular Orbitals Into a Bloch Basismentioning

confidence: 99%

“…[23,57]), where we introduce the two-dimensional wave vectors l for the molecular states. The wave vectors l are restricted to the first Brillouin zone of the molecules; see Fig.…”

Section: Transformation Of Molecular Orbitals Into a Bloch Basismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Theory of Excitation Transfer between Two-Dimensional Semiconductor and Molecular Layers

et al. 2018

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“…1,4 Recent results indicate that the fundamental interactions that determine energy level alignment at the organic / inorganic interface are considerably different from the paradigmatic organic / metal interface. [5][6][7][8] In particular, though defects and dopants are generally thought to convey the n-type conductivity observed in ZnO, their precise role and nature is at present still controversial and unclear. [9][10][11][12] ZnO native point defects have been extensively studied as a means of understanding the intrinsic n-type nature of bulk ZnO.…”

Section: Introductionmentioning

confidence: 99%

Spectroscopy and control of near-surface defects in conductive thin film ZnO

Kelly

Racke

Schulz

et al. 2016

J. Phys.: Condens. Matter

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Abstract:The electronic structure of inorganic semiconductor interfaces functionalized with extended π-conjugated organic molecules can be strongly influenced by localized gap states or point defects, often present at low concentrations and hard to identify spectroscopically. At the same time, in transparent conductive oxides such as ZnO, the presence of these gap states conveys the desirable high conductivity necessary for function as electron-selective interlayer or electron collection electrode in organic optoelectronic devices. Here, we report on the direct spectroscopic detection of a donor state within the band gap of highly conductive zinc oxide by two-photon photoemission spectroscopy. We show that adsorption of the prototypical organic acceptor C 60 quenches this state by ground-state charge transfer, with immediate consequences on the interfacial energy level alignment. Comparison with computational results suggests the identity of the gap state as a near-surface-confined oxygen vacancy.4

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A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal–Organic Frameworks

et al. 2017

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Stimulated emission as the new intrinsic property of metal-organic frameworks is demonstrated in article number 1605637 by Roland A. Fischer and co-workers, by the observation of stimulated emission peak, and time-resolved photoluminescence, along with the support of density of state calculations. The results identify that immobilization of strong luminescent chromophores between the metal-nodes leads to the formation of the materials with enhanced stability and optical behavior for the next generation solid-state lasers. Dual-Ion Batteries In article number 1606805, Yongbing Tang and co-workers report a bubble-sheet-like aluminum foil used as anode and current collector in a dual-ion battery. This novel structure helps guide the Al-Li alloying position and confines the volumetric change, and thus results in excellent long-term cycling stability, featuring 99% capacity retention within 1500 cycles at 2 C. Ionic-Liquid Gating Ionic-liquid-gating control of interfacial magnetic aniso-tropy in Au/[DEME]+[TFSI]-/Co/SiO 2 multilayer structures is quantitatively determined by the electron spin resonance method, as described in article number 1606478 by Ziyao Zhou, Ming Liu and co-workers. A reproducible, reversible ferromagnetic resonance field shift of 219 Oe at an applied voltage of 1.5 V, with a large ME tunability of 146 Oe V −1 , is achieved, assisted by the electric double layers at the room temperature. Magnetic Memory In article number 1606748, Yossi Paltiel and co-workers use 30-50 nm ferromagnetic nanoplatelets (FMNPs) on top of an organic chiral molecule monolayer to demonstrate nano-based magnetless magnetic memory device at ambient temperatures. The memory is based on the chiral induced spin selectivity effect. This technology could make it possible to create inexpensive, high-density universal memory devices with much lower power consumption than existing technologies. Additive Manufacturing of Metal Structures at the Micrometer Scale To enable the additive manufacturing of metals at the micrometer scale, a variety of novel techniques are currently in use. The individual techniques are introduced, detailing their underlying principles. Furthermore, it critically compares their fabrication capabilities, in particular the minimum feature size, achievable geometry and obtained materials properties. Blue-color stimulated emission with low threshold power is observed from In-and Zn-MOFs, which feature a highly fluorescent chromophore densely packed and rigidly linked to the metal-ion centers in the solid state. The density-of-states and transition dipole moments are calculated and the stimulated emission phenomenon is correlated with these properties. Dual-Ion Batteries A bubble-sheet-like aluminum foil is developed and used as anode material and current collector in a dual-ion battery (DIB). This novel structure helps guide the AlLi alloying position within the hollow nano-spheres and confines the alloy sizes. As a result, this design significantly relieves the volumetric change, and thus maintains ultrasta...

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Theory of optical excitations in dipole-coupled hybrid molecule-semiconductor layers: Coupling of a molecular resonance to semiconductor continuum states

Cited by 10 publications

References 44 publications

Theory of Excitation Transfer between Two-Dimensional Semiconductor and Molecular Layers

Theory of Excitation Transfer between Two-Dimensional Semiconductor and Molecular Layers

Spectroscopy and control of near-surface defects in conductive thin film ZnO

A New Class of Lasing Materials: Intrinsic Stimulated Emission from Nonlinear Optically Active Metal–Organic Frameworks

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