We report spin polarized density functional calculations of ferromagnetic properties of a series of ZnO clusters and solid containing one or two substitutional carbon impurities. We analyze the eigen value spectra, spin densities and molecular orbitals, and induced magnetic moments for ZnC, Zn$_{2}$C, Zn$_{2}$OC, carbon substituted clusters Zn$_{n}$O$_{n}$ (n=3--10, 12) and ZnO solid. The results show that the doping induces magnetic moment of the $\sim$2 $μ_{B}$ in all the cases. All the systems with two carbon impurities show ferromagnetic interaction except when the carbon atoms share the same Zn atom as the nearest neighbor. This ferromagnetic interaction is predominantly mediated via $π$ bonds in ring structures and through $π$ and $σ$ bonds in three dimensional structure. The calculations also show that the interaction is significantly enhanced in solid, bringing out the role of dimensionality of Zn-O network connecting two carbon atoms.
Room-temperature ferromagnetism is observed in (110) oriented ZnO films containing 5 at % of Sc, Ti, V, Fe, Co or Ni, but not Cr, Mn or Cu ions. There are large moments, 1.9 and 0.5 muB/atom for Co- and Ti-substituted oxides, respectively. Sc-substituted ZnO shows also a moment of 0.3 muB/Sc. Magnetization is very anisotropic, with variations of up to a factor three depending on the orientation of the applied field relative to the R-cut sapphire substrates. Results are interpreted in terms of a spin-split donor impurity band model, which can account for ferromagnetism in insulating or conducti…
We investigated the electronic and magnetic properties of a series of zinc-blend II-V compounds by carrying out density-functional-theory calculations including spin-orbit couplings. Contrary to the case of CaN and CaP, the half-metallic characteristics of the II-V compounds such as CaSb and CaBi were found to be destroyed. Our analysis of the valence band structures of CaAs, CaSb, and CaBi revealed a critical role of the spin-orbit coupling interactions on the exchange-split band structure, thereby leading to breakdown of the half-metallic ferromagnetism for the systems with heavier group V e…
Using the accurate first-principle method within density-functional theory, we systematically study CrSb in the zincblende (zb) structure. The zb CrSb is predicted of robust half-metallic ferromagnetism (HMFM) with a magnetic moment of 3.000 $μ_B$ per formula. It is much better than other zb compounds with HMFM because its spin-flip gap reaches 0.774 eV at the equilibrium volume and persists nonzero with its volume changing theoretically from -21% to +60%. It is found there may be a common mechanism for the HMFM in all the zb Cr- and Mn-pnictides. Since being compatible with the III-V semicond…
Material structures containing tetrahedral FeAs bonds, depending on their density and geometrical distribution, can host several competing quantum ground states ranging from superconductivity to ferromagnetism. Here we examine structures of quasi two-dimensional (2D) layers of tetrahedral Fe-As bonds embedded with a regular interval in a semiconductor InAs matrix, which resembles the crystal structure of Fe-based superconductors. Contrary to the case of Fe-based pnictides, these FeAs/InAs superlattices (SLs) exhibit ferromagnetism, whose Curie temperature (Tc) increases rapidly with decreasing…
We review pitfalls in recent efforts to make a conventional semiconductor, namely ZnO, ferromagnetic by means of doping with transition metal ions. Since the solubility of those elements is rather low, formation of secondary phases and the creation of defects upon low temperature processing can lead to unwanted magnetic effects. Among others, ion implantation is a method of doping, which is highly suited for the investigation of those effects. By focussing mainly on Fe, Co or Ni implanted ZnO single crystals we show that there are manifold sources for ferromagnetism in this material which can …
Zinc oxide and Aluminum Ferrite were prepared Chemical route. The samples were characterized by XRD and VSM. Simulation of M-H plots of Co/CoO thin films were performed. Effect of parameters was observed on saturation magnetization.
The Zn K-edge X-ray absorption spectroscopy has been used to investigate in situ the decomposition of zinc peroxide (ZnO$_2$) to zinc oxide (ZnO). Principal component and linear combination analyses of the EXAFS spectra have been employed to identify the phase composition of the oxide upon heating to 900$^\circ$C. Only the ZnO$_2$ phase has been found up to 180$^\circ$C, whereas only the nanocrystalline ZnO phase has occurred above 250$^\circ$C. Detailed structural information on the temperature dependence of the local environment of zinc atoms has been obtained using the reverse Monte Carlo s…
During a bioInspired crystallization process, incorporation of amino acids into the crystal structure of ZnO induces lattice strain that leads to linear bandgap shifts.
The micro-properties (structure and composition), and macro-properties (electrical and optical properties) of zinc oxide (ZnO) thin films deposited on glass substrates using a filtere vacuum arc deposition (FVAD) system were investigated as a function of oxygen pressure (0.37 - 0.5 Pa) and arc current (100 - 300 A). Correlations between the various properties were investigated.
We use real-time spectroscopic polarimetric observations of growth and a chemical model derived therefrom, to develop a method of growing dense, two-dimensional zinc oxide epitaxially on sapphire by metalorganic chemical vapor deposition. Particulate zinc oxide formed in the gas phase is used to advantage as the deposition source. Our real-time data provide unequivocal evidence that: a seed layer is required; unwanted fractions of ZnO are deposited; but these fractions can be removed by cycling between brief periods of net deposition and etching. The transition between deposition and etching o…
The problem of detecting the ability of some metal oxides as photocatalysts is receiving considerable attention in the world. The studied zinc oxide is considered as one of the most utilized semiconductors, due to its direct band gap of 3.37 eV and a large exciton binding energy of 60 meV at room temperature. The characteristic formulation of Copper doped zinc oxide is implemented to obtain an improved adsorption kinetics and photocatalytic activity of zinc oxide photocatalyst capable of evolving estimated photoluminescence (PL) spectra of zinc oxide nanoparticles to explore the effect of Copp…
The enthalpies of dissolution of metastable rock salt and thermodynamically stable wurtzite polymorphs of zinc oxide in aqueous H2SO4 have been measured in direct calorimetric experiments at 303 K and 0.1 MPa and the obtained results enabled determination of the standard enthalpy of the rock salt-to-wurtzite phase transition in ZnO, ΔtrH = -11.7+/-0.3 kJ/mol.
A density functional theory study of substitutional carbon impurities in ZnO has been performed, using both the generalized gradient approximation (GGA) and a hybrid functional (HSE06) as exchange-correlation functional. It is found that the non-spinpolarized C$_\mathrm{Zn}$ impurity is under almost all conditions thermodynamically more stable than the C$_\mathrm{O}$ impurity which has a magnetic moment of $2μ_{\mathrm{B}}$, with the exception of very O-poor and C-rich conditions. This explains the experimental difficulties in sample preparation in order to realize $d^{0}$-ferromagnetism in C-…
Using first-principles calculations within generalized gradient approximation, the electronic and magnetic properties of zinc blende (zb) CrP/MnP superlattice are investigated. The equilibrium lattice constant is calculated to be $5.33\,$Å. The stability of ferromagnetic zb CrP/MnP superlattice against antiferromagnetism is considered and it is found that the ferromagnetic CrP/MnP superlattice is more stable than the antiferromagnetic one. It is shown that at the equilibrium lattice constant the CrP/MnP superlattice does not show any half metallicity mainly due to the minority $t_{2g}$ states …
An original modification of the standard Pulse Laser Deposition (PLD) method for preparing both undoped and indium doped zinc oxide (ZnO:In) thin films at low substrate temperature is proposed. This preparation method does not demand any further post-deposition annealing treatment of the grown films. The developed method allows to grow thin films at low substrate temperature that prevents them from the considerable loss of their intrinsic electrical and optical properties. The influence of deposition parameters on the electrical and optical parameters of the undoped and the indium doped ZnO th…
In this work we present a detailed Raman scattering investigation of zinc oxide and aluminum-doped zinc oxide (AZO) films characterized by a variety of nanoscale structure and morphology and synthesized by pulsed laser deposition (PLD) under different oxygen pressure conditions. The comparison of Raman data for pure ZnO and AZO films with similar morphology at the nano/mesoscale allows to investigate the relation between Raman features (peak or band positions, width, relative intensity) and material properties such as local structural order, stoichiometry and doping. Moreover Raman measurement…
We report persistently increased conduction in ZnO nanowires irradiated by ion beam with various ion energies and species. This effect is shown to be related to the already known persistent photo conduction in ZnO and dubbed persistent ion beam induced conduction. Both effects show similar excitation efficiency, decay rates, and chemical sensitivity. Persistent ion beam induced conduction will potentially allow countable (i.e., single dopant) implantation in ZnO nanostructures and other materials showing persistent photo conduction.
Hybrid field effect transistors based on the organic polymer poly(3-hexylthiophene) (P3HT) and inorganic zinc oxide were investigated. In this report we present one of the first studies on hybrid transistors employing one polymeric transport layer. The sol-gel processed ZnO was modified via Al doping between 0.8 and 10 at.%, which allows a systematic variation of the zinc oxide properties, i.e. electron mobility and morphology. With increasing doping level we observe on the one hand a decrease of the electron mobilities by two orders of magnitude,on the other hand doping enforces a morphologic…
In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the Tran-Blaha modified Becke-Johnson potential yields an excellent description of the electronic structure of this material giving energy band gap which is systematically larger than the one obtained with standard local functionals such as the generalized gradient approximation. The discrepancy between the experimental and theoretical band gaps is then significant…
The elasticity and piezoelectricity of zinc oxide (ZnO) crystals and single layers are investigated from the first-principles calculations. It is found that a ZnO thin film less than three Zn-O layers prefers a planar graphite-like structure to the wurtzite structure. ZnO single layers are much more flexible than graphite single layers in the elasticity and stronger than boron nitride single layers in the piezoelectricity. Single-walled ZnO nanotubes (SWZONTs) can exist in principle because of their negative binding energy. The piezoelectricity of SWZONTs depends on their chirality. For most Z…
The existence of high-temperature ferromagnetism in thin films and nanoparticles of oxides containing small quantities of magnetic dopants remains controversial. Some regard these materials as dilute magnetic semiconductors, while others think they are ferromagnetic only because the magnetic dopants form secondary ferromagnetic impurity phases such as cobalt metal or magnetite. There are also reports in d0 systems and other defective oxides that contain no magnetic ions. Here, we investigate TiO2 (rutile) containing 1 - 5% of iron cations and find that the room-temperature ferromagnetism of fi…
Present paper reports the effect of ZnO additives on humidity and temperature sensing properties of cuprous oxide. The cuprous oxide powder was mixed with 10% and 25% ZnO by weight and these samples were pelletized by using hydraulic pressing machine. The sensing materials were also investigated by Scanning Electron Microscope (SEM) and X-ray Diffraction (XRD). SEM images show morphology and porosity of material. The average particles size of cuprous oxide was found to be 1.2 micron. The sheet like structures of ZnO is evident in micrographs. From XRD all peaks are well identified and crystall…
We present experimental results on the photoluminescence (PL) of gas-suspended zinc oxide nanoclusters prepared during ablation of sintered ZnO targets by a pulsed ArF laser in the presence of oxygen ambient gas. The PL spectra in the UV spectral region correspond to the exciton recombination in the nanoclusters which are crystallized and cooled down to the temperature of the ambient gas in the ablation chamber. The time evolution of the spectra as well as their dependence on the ambient gas pressure are discussed.
The local magnetic moment of Ti:ZnO is calculated from first principles by using the corrected-band-gap scheme (CBGS). The results shows that the system is magnetic with the magnetization of 0.699 $μ_B$ per dopant. The origin of the local magnetic moment is considered to be the impurity band partially occupied by the donor electrons in the conduction band. Further, the impacts of applying Hubbard U to Ti-d orbital on the magnetic moment have been investigated.
Based on first-principles calculation, it has been predicted that the magnetic anisotropy energy (MAE) in Co-doped ZnO (Co:ZnO) depends on electron-filling. Results show that the charge neutral Co:ZnO presents a "easy plane" magnetic state. While modifying the total number of electrons, the easy axis rotates from in-plane to out-of-plane. The alternation of the MAE is considered to be the change of the ground state of Co ion, resulting from the relocating of electrons on Co d-orbitals with electron-filling.
We analyze the origin of ferromagnetism as a result of carrier mediation in diluted magnetic oxide semiconductors in the light of the experimental evidence reported in the literature. We propose that a combination of percolation of magnetic polarons at lower temperature and Ruderman-Kittel-Kasuya-Yosida ferromagnetism at higher temperature may be the reason for the very high critical temperatures measured (up to ~700 K).
Density functional theory (DFT) calculations are carried out to study the structure and electronic structure of amorphous zinc oxide (a-ZnO). The models were prepared by the "melt-quench" method. The models are chemically ordered with some coordination defects. The effect of trivalent dopants in the structure and electronic properties of a-ZnO is investigated. Models of a-X_0.375 Z_0.625 O (X=Al, Ga and In) were also prepared by the "melt- quench" method. The trivalent dopants reduce the four-fold Zn and O, thereby introducing some coordination defects in the network. The dopants prefer to bon…
Nanostructured Zinc oxide (ZnO) was synthesized via a ball milling for 10 hours using high energy planetary ball mill. Phase purity and homogeneity of all the samples have been investigated by X-ray diffraction (XRD) and Field Emission Scanning Electron Microscopy (FE-SEM). All the diffraction peaks can be indexed to the hexagonal phase ZnO with hexagonal symmetry (space group P63mc). Average crystallite size was observed to be 20 nm. There was a remarkable suppression in thermal conductivity (κ) compared to the bulk values by a factor of ~50 at room temperature. This suggests to the possibili…
Room-temperature ferromagnetism has been observed in the nanoparticles (7 - 30 nm dia) of nonmagnetic oxides such as CeO2, Al2O3, ZnO, In2O3 and SnO2. The saturated magnetic moments in CeO_2 and Al_2O_3 nanoparticles are comparable to those observed in transition metal doped wide band semiconducting oxides. The other oxide nanoparticles show somewhat lower values of magnetization but with a clear hysteretic behavior. Conversely, the bulk samples obtained by sintering the nanoparticles at high temperatures in air or oxygen became diamagnetic. As there were no magnetic impurities present, we ass…
The paper presents results for zinc oxide films grown at low temperature regime by Atomic Layer Deposition (ALD). We discuss electrical properties of such films and show that low temperature deposition results in oxygen-rich ZnO layers in which free carrier concentration is very low. For optimized ALD process it can reach the level of 10^15 cm-3, while mobility of electrons is between 20 and 50 cm2/Vs. Electrical parameters of ZnO films deposited by ALD at low temperature regime are appropriate for constructing of the ZnO-based p-n and Schottky junctions. We demonstrate that such junctions are…
The substitution of zinc for iron in YBaFe4O7 has allowed the oxide series YBaFe4-xZnxO7, with 0.40 < x < 1.50, belonging to the "114" structural family to be synthesized. These oxides crystallize in the hexagonal symmetry (P63mc), as opposed to the cubic symmetry (F-43m) of YBaFe4O7. Importantly, the d.c. magnetization shows that the zinc substitution induces ferrimagnetism, in contrast to the spin glass behaviour of YBaFe4O7. Moreover, a.c. susceptibility measurements demonstrate that concomitantly these oxides exhibit a spin glass or a cluster glass behaviour, which increases at the expense…
Emerging technologies are demanding innovative properties of glasses. In this work, Cerium Oxide is used as a dopant in Zinc-Tellurite samples and its effects on the properties of the glass are investigated. Thermal analysis and x-ray diffraction confirmed the amorphous nature of all samples. The bivalent nature of Cerium is investigated spectroscopically and a strong redshift induced by the dopant is attributed to charge transfers O$^{2-}{\rightarrow}$Ce$^{4+}$, while the 4f-5d transition of Ce$^{3+}$ could not be identified in absorption or luminescence measurements. Yellow/red (570/650 nm) …
We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJLDA) [semi-local, orbital-independent, producing accurate semiconductor gaps. see F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] to investigate the electronic structures of zincblende transition-metal (TM) pnictides and chalcogenides akin to semiconductors. Our results show that this potential does not yield visible changes in wide TM d-t_{2g} bands near the Fermi level, but makes the occupied minority-spin p-bands lower by 0.25~0…
The fixed node diffusion Monte Carlo (DMC) method has attracted interest in recent years as a way to calculate properties of solid materials with high accuracy. However, the framework for the calculation of properties such as total energies, atomization energies, and excited state energies is not yet fully established. Several outstanding questions remain as to the effect of pseudopotentials, the magnitude of the fixed node error, and the size of supercell finite size effects. Here, we consider in detail the semiconductors ZnSe and ZnO and carry out systematic studies to assess the magnitude o…
Single photon sources are required for a wide range of applications in quantum information science, quantum cryptography and quantum communications. However, so far majority of room temperature emitters are only excited optically, which limits their proper integration into scalable devices. In this work, we overcome this limitation and present room temperature electrically triggered light emission from localized defects in zinc oxide (ZnO) nanoparticles and thin films. The devices emit at the red spectral range and show excellent rectifying behavior. The emission is stable over an extensive pe…
Objective of this work was to synthesize Copper doped Zinc Oxide (CZO) films and optimization of process parameters by varying molarity of zinc acetate dehydrate from 0.5 M to 1.0 M, concentration of copper acetate monohydrate from 1% to 5 % and annealing temperature from 200 C to 300 C to measure the sensitivity of CZO films for CO (Carbon Monoxide) gas. The concentration of CO gas was maintained at 5 ppm and operating temperature of 250 oC was used for sensing. Analysis for sensitivity showed highest grading for parametric combination of 0.75 molarity, 3% copper concentration and 300 C annea…
RF sputtered ZnO and Al:ZnO films are attractive transparent conductive oxides for fabrication of opto-electronic devices. In this paper we present efforts to control carrier concentration and mobility of ZnO/Al:ZnO thin films by controlling deposition parameters (RF power, pressure and substrate temperature. Al:ZnO thin film with resistivity as low as $ρ$ = $3.8\times 10^{-4}$ $Ω$.cm at deposition temperature of 250°C has been achieved. Zinc oxide thin film with low resistivity of $ρ$ = $3.7\times 10^{-2}$ $Ω$.cm and high electron mobility of $30$ $\mathrm{cm^{-2}V^{-1}s^{-1}}$ at deposition …
The author reviews the present understanding of the hole-mediated ferromagnetism in magnetically doped semiconductors and oxides as well as the origin of high temperature ferromagnetism in materials containing no valence band holes. It is argued that in these systems spinodal decomposition into regions with a large and a small concentration of magnetic component takes place. This self-organized assembling of magnetic nanocrystals can be controlled by co-doping and growth conditions. Functionalities of these multicomponent systems are described together with prospects for their applications in …
The coordination polyhedra around the cations are the building blocks of ionic solids. In context of amorphous InGaZn oxide (a-IGZO), even though the coordination polyhedra are irregularly arranged, it will be beneficial to identify them. In this work, we address the questions, (a) is it possible to classify all the polyhedra that occur in a-IGZO into only a few distinct groups? and (b) are these the same polyhedral motifs as those observed in the crystalline indium gallium zinc oxide (c-IGZO) or other related crystalline oxides of indium, gallium and zinc? Therefore, in this first principles …
Size-property relations in plasma-modified ZnO thin films have been investigated as a function of plasma treatment duration. The correlations between crystallite sizes and the morphological characteristics of films have been extracted on the basis of the frontier computational analysis of the scanning probe microscope (SPM) data matrices. The nanocluster structure of oxide films have been studied in detail with high accuracy. The strong plasma-induced changes in crystallite sizes have been interpreted as a size-structure phase transition. Direct measurements of X-ray diffraction and optical tr…
Flexible and transparent electronics presents a new era of electronic technologies. Ubiquitous applications involve wearable electronics, biosensors, flexible transparent displays, radio-frequency identifications (RFIDs), etc.Zinc oxide (ZnO) and related materials are the most commonly used inorganic semiconductors in flexible and transparent devices, owing to their high electrical performance, together with low processing temperature and good optical transparency.In this paper, we review recent advances in flexible and transparent thin-film transistors (TFTs) based on ZnO and related material…
We use density functional theory calculations to show that the LaAlO3|SrTiO3 interface between insulating perovskite oxides is borderline in satisfying the Stoner criterion for itinerant ferromagnetism and explore other oxide combinations with a view to satisfying it more amply. The larger lattice parameter of an LaScO3|BaTiO3 interface is found to be less favorable than the greater interface distortion of LaAlO3|CaTiO3. Compared to LaAlO3|SrTiO3, the latter is predicted to exhibit robust magnetism with a larger saturation moment and a higher Curie temperature. Our results provide support for …
We present a detailed study of the emergence of bulk ferromagnetism in low carrier density samples of undoped indium tin oxide (ITO). We used annealing to increase the density of oxygen vacancies and change sample morphology without introducing impurities through the metal insulator transition (MIT). We utilized a novel and highly sensitive "Corbino-disk torque magnetometry" technique to simultaneously measure the thermodynamic and transport effects of magnetism on the same sample after successive annealing. With increased sample granularity, carrier density increased, the sample became more m…
We observe remarkably strong room temperature ferromagnetism (~1.5 Bohr Magneton/Mn) in optically transparent Mn(II)-doped indium tin oxide (ITO) films. The nanocrystalline films with average grain size 10-22 nm and thickness 150-350 nm are prepared by sol-gel coating technique on sodalime silica glass substrate. The ferromagnetic property is, of course, weak for films deposited on pure silica glass substrate. The structural parameters of the films appear to be governing the magnetic property strongly which vary appreciably depending on the substrate. The observation of room temperature ferrom…
The dielectric permittivity of a material encapsulates the essential physics of light-matter interaction into the material's local response to optical excitation. Dynamic, photo-induced modulation of the permittivity can enable an unprecedented level of control over the phase, amplitude, and polarization of light. Therefore, the detailed dynamic characterization of technology-relevant materials with substantially tunable optical properties and fast response times is a crucial step in the realization of tunable optical devices. This work reports on the extraordinarily large permittivity changes…
Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-selfconsistent GW approximation, that agreed surprisingly well with experiment while deviating strongly from previous studies. They showed that a very large number of empty bands is necessary to converge the gap. We reexamine the GW calculation with the full-potential linearized augmented-plane-wave method and find that even with 3000 bands the band gap is not completely converged. A hyperbolical fit is used to extrapolate to infinite bands. Furthermore, we eli…
The exploration of new catalysts for the vapor-liquid-solid (VLS) synthesis of one-dimensional (1-D) materials promises to yield new morphologies and functionality. Here, we show, for the model ZnO system, that this possible using a semiconductor (Ge) catalyst. In particular, two unusual morphologies are described: twisted nanowires and twisted nanotubes, in addition to the usual straight nanowires. The twisted nanotubes show large hollow cores and surprisingly high twisting rates (up to 9o/μm), which cannot be easily explained through the Eshelby twist model. A combination of ex situ and in s…
The mechanism responsible for the emission of clusters from heavy ion irradiated solids is proposed to be thermal spikes. Collision cascade-based theories describe atomic sputtering but cannot explain the consistently observed experimental evidence for significant cluster emission. Statistical thermodynamic arguments for thermal spikes are employed here for qualitative and quantitative estimation of the thermal spike-induced cluster emission from silicon, germanium and zinc oxide. The evolving cascades and spikes in elemental and molecular semiconducting solids are shown to have fractal charac…
Observing non-classical nucleation pathways remains challenging in simulations of complex materials with technological interests. This is because it requires very accurate force fields that can capture the whole complexity of their underlying interatomic interactions and an advanced structural analysis. Here, we first report the construction of a machine-learning force field for zinc oxide interactions using the Physical LassoLars Interaction Potentials approach which allows us to be predictive even for untrained structures. Then, we carried out freezing simulations from a liquid and observed …
II-oxide and III-nitride semiconductors doped by nonmagnetic 2p light elements are investigated as potential dilute magnetic semiconductors (DMS). Based on our first-principle calculations, nitrogen doped ZnO, carbon doped ZnO, and carbon doped AlN are predicted to be ferromagnetic. The ferromagnetism of such DMS materials can be attributed to a p-d exchange-like p-p coupling interaction which is derived from the similar symmetry and wave function between the impurity (p-like t_2) and valence (p) states. We also propose a co-doping mechanism, using beryllium and nitrogen as dopants in ZnO, to …
Positively charged zinc oxide clusters ZnnOm (up to n = 16, m <= n) of various stoichiometry were synthesized in the gas phase by excimer ArF laser ablation of a ZnO target and investigated using time-of-flight mass spectrometry. Depending on ablation conditions, either metal rich or stoichiometric clusters dominate in the mass spectrum. When the irradiated target surface is fairly fresh, the most abundant clusters are metal rich with Zn(n+1)On and Zn(n+3)On being the major series. The stoichiometric clusters are observed with an etched ablated surface. The magic numbers at n = 9, 11 and 15 in…
We study the influence of polarity on the binding and diffusion of single conjugated organic molecules on the inorganic (10-10) zinc oxide surface by means of all-atom molecular dynamics simulations at room temperature and above. In particular, we consider the effects of partial fluorination of the para-sexiphenyl (p-6P) molecule with chemical modifications of one head group (p-6PF2) or both (symmetric) head and tail (p-6PF4). Quantum-mechanical and classical simulations both result in consistent and highly distinct dipole moments and densities of the fluorinated molecules, which interestingly…
Herein, we report an easy, straight forward, and versatile approach to build 0D/2D hybrid nanoparticle/graphene architectures by means of non-covalent chemistry and a modified Layer-by-Layer assembly. Three water soluble perylene diimides were employed to efficiently exfoliate pristine graphite into positively charged few- and multilayer graphene flakes. Further combination of these cationic building blocks with anionic zinc oxide nanoparticles led to the formation of tailor-made hybrid films via electrostatic and van der Waals interactions. These supramolecular hybrid nano-structures were tho…
An approach is presented to modify the WF of solution-processed sol-gel derived ZnOover an exceptionally wide range of more than 2.3 eV. This approach relies on the formation of dense and homogeneous self-assembled monolayers based on phosphonic acids with different dipole moments. This allows us to apply ZnO as charge selective bottom electrodes in either regular or inverted solar cell structures, using P3HT:PCBM as the active layer. These devices compete with or even exceed the performance of the reference cell on ITO/PEDOT:PSS. Our finding challenges the current view that bottom electrodes …
