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Register a new userChemical interaction, space-charge layer and molecule charging energy for metal oxide / organic interfaces
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Added by
Jose Ignacio Martinez
Publication date
2015
fields
Physics
and research's language is
English
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Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in the oxide. This is illustrated in this letter by analyzing experimentally and theoretically a paradigmatic case, the TiO2(110) / TCNQ interface: due to the chemical interaction between the two materials, the organic electron affinity level is located below the Fermi energy of the n-doped TiO2. Then, one electron is transferred from the oxide to this level and a space charge layer is developed in the oxide inducing an important increase in the interface dipole and in the oxide work function.
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The barrier formation for metal/organic semiconductor interfaces is analyzed within the Induced Density of Interface States (IDIS) model. Using weak chemisorption theory, we calculate the induced density of states in the organic energy gap and show that it is high enough to control the barrier formation. We calculate the Charge Neutrality Levels of several organic molecules (PTCDA, PTCBI and CBP) and the interface Fermi level for their contact with a Au(111) surface. We find an excellent agreement with the experimental evidence and conclude that the barrier formation is due to the charge transfer between the metal and the states induced in the organic energy gap.
Molecule-metal interfaces have a broad range of applications in nanoscale materials science. Accurate characterization of their electronic structures from first-principles is key in understanding material and device properties. The GW approach within many-body perturbation theory is state-of-the-art and can in principle yield accurate quasiparticle energy levels and interfacial level alignments that are in quantitative agreement with experiments. However, the interfaces are large heterogeneous systems that are currently challenging for first-principles GW calculations. In this work, we develop a GW-based dielectric embedding approach for molecule-metal interfaces, significantly reducing the computational cost of direct GW without sacrificing accuracy. To be specific, we perform explicit GW calculations only in the simulation cell of the molecular adsorbate, in which the dielectric effect of the metallic substrate is embedded. This is made possible via a real-space truncation of the substrate polarizability and the use of the interface plasma frequency in the adsorbate GW calculation. Here, we focus on the level alignment at weakly coupled molecule-metal interfaces, i.e., the energy difference between a molecular frontier orbital resonance and the substrate Fermi level. We demonstrate our method and assess a few GW-based approximations using two well-studied systems, benzene adsorbed on the Al (111) and on the graphite (0001) surfaces.
High-quality dielectric-semiconductor interfaces are critical for reliable high-performance transistors. We report the in-situ metalorganic chemical vapor deposition (MOCVD) of Al$_2$O$_3$ on $beta$-Ga$_2$O$_3$ as a potentially better alternative to the most commonly used atomic layer deposition (ALD). The growth of Al$_2$O$_3$ is performed in the same reactor as Ga$_2$O$_3$ using trimethylaluminum and O$_2$ as precursors without breaking the vacuum at a growth temperature of 600 $^0$C. The fast and slow near interface traps at the Al$_2$O$_3$/ $beta$-Ga$_2$O$_3$ interface are identified and quantified using stressed capacitance-voltage (CV) measurements on metal oxide semiconductor capacitor (MOSCAP) structures. The density of shallow and deep level initially filled traps (D$_{it}$) are measured using ultra-violet (UV) assisted CV technique. The average D$_{it}$ for the MOSCAP is determined to be 7.8 $times$ 10$^{11}$ cm$^{-2}$eV$^{-1}$. The conduction band offset of the Al$_2$O$_3$/ Ga$_2$O$_3$ interface is also determined from CV measurements and found out to be 1.7 eV which is in close agreement with the existing literature reports of ALD Al$_2$O$_3$/ Ga$_2$O$_3$ interface. The current-voltage characteristics are also analyzed and the average breakdown field is extracted to be approximately 5.8 MV/cm. This in-situ Al$_2$O$_3$ dielectric on $beta$-Ga$_2$O$_3$ with improved dielectric properties can enable Ga$_2$O$_3$-based high performance devices.
The interaction of the strong electron-acceptor tetracyanoethylene (TCNE) with the Cu(100) surface has been studied with scanning tunneling microscopy experiments and first-principles density functional theory calculations. We compare two different adsorption models with the experimental results and show that the molecular self-assembly is caused by a strong structural modification of the Cu(100) surface rather than the formation of a coordination network by diffusing Cu adatoms. Surface atoms become highly buckled and the chemisorption of TCNE is accompanied by a partial charge-transfer.
Electroluminescence (EL) spectra from hybrid charge transfer excitons at metal oxide/organic type-II heterojunctions exhibit pronounced bias-induced spectral shifts. The reasons for this phenomenon have been discussed controversially and arguments for both electric field-induced effects as well as filling of trap states at the oxide surface have been put forward. Here, we combine the results from EL and photovoltaic measurements to eliminate the disguising effects of the series resistance. For SnOx combined with the conjugated polymer MeLPPP, we find a one-to-one correspondence between the blueshift of the EL peak and the increase of the quasi-Fermi level splitting at the hybrid heterojunction, which we unambiguously assign to state filling. Our data is resembled best by a model considering the combination an exponential density of states with a doped semiconductor.
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