A close examination of the structure and dynamics of HC(NH2)2PbI3 by MD simulations and group theory

International audienceThe formamidinium lead iodide hybrid perovskite is studied using first principles molecular dynamics simulations and further analyzed using group theory. The simulations are performed on large supercells containing 768 atoms under isothermal and fully anisotropic isobaric conditions. Two trajectories, one at 300 K and another at 450 K, were extended for over 50 ps in order to perform a detailed assessment of the rotational dynamic of the organic cations. The characteristic rotations of the cation are analyzed by defining two rotation axes. It is found that the formamidinium molecules rotate preferentially around the direction parallel to the line connecting the two nitrogen atoms. The rotational dynamics shows some characteristics already observed in methylammonium lead iodide, like a heterogeneous dynamic at room temperature that disappears at 450 K. The orientational probability of the molecules is explored in terms of an expansion in cubic harmonics up to the 12 th order. It reveals a strong directionality at room temperature that relaxes when increasing the temperature. These findings are further rationalized using Landau and group theories suggesting a mixed displacive/order-disorder structural instability at lower temperatures

Obtaining strong ferromagnetism in diluted Gd-doped ZnO thin films through controlled Gd-defect complexes

We demonstrate the fabrication of reproducible long-range ferromagnetism (FM) in highly crystalline Gdx Zn 1−xO thin films by controlling the defects. Films are grown on lattice-matched substrates by pulsed laser deposition at low oxygen pressures (≤25 mTorr) and low Gd concentrations (x ≤ 0.009). These films feature strong FM (10 μB per Gd atom) at room temperature. While films deposited at higher oxygen pressure do not exhibit FM, FM is recovered by post-annealing these films under vacuum. These findings reveal the contribution of oxygen deficiency defects to the long-range FM. We demonstrate the possible FM mechanisms, which are confirmed by density functional theory study, and show that Gd dopants are essential for establishing FM that is induced by intrinsic defects in these films

GaN/AlGaN multiple quantum wells grown on transparent and conductive (-201)-oriented β-Ga2O3 substrate for UV vertical light emitting devices

GaN/AlGaN multiple quantum wells (MQWs) are grown on a 2 ¯ 01-oriented β-Ga2O3 substrate. The optical and structural characteristics of the MQW structure are compared with those of a similar structure grown on sapphire. Scanning transmission electron microscopy and atomic force microscopy images show that the MQW structure exhibits higher crystalline quality of well-defined quantum wells when compared to a similar structure grown on sapphire. X-ray diffraction rocking curve and photoluminescence excitation analyses confirm the lower density of dislocation defects in the sample grown on a β-Ga2O3 substrate. A detailed analysis of time-integrated and time-resolved photoluminescence measurements shows that the MQWs grown on a β-Ga2O3 substrate are of higher optical quality. Our work indicates that the 2 ¯ 01-oriented β-Ga2O3 substrate can be a potential candidate for UV vertical emitting devices

The magnetic ordering in high magnetoresistance Mn-doped ZnO thin films

We studied the nature of magnetic ordering in Mn-doped ZnO thin films that exhibited ferromagnetism at 300 K and superparamagnetism at 5 K. We directly inter-related the magnetisation and magnetoresistance by invoking the polaron percolation theory and variable range of hopping conduction below the metal-to-insulator transition. By obtaining a qualitative agreement between these two models, we attribute the ferromagnetism to the s-d exchange-induced spin splitting that was indicated by large positive magnetoresistance (∼40 %). Low temperature superparamagnetism was attributed to the localization of carriers and non-interacting polaron clusters. This analysis can assist in understanding the presence or absence of ferromagnetism in doped/un-doped ZnO

Structural, magnetic and electronic properties of two dimensional NdN:an ab initio study

Abstract The peculiar magnetic properties of rare earth nitrides (RENs) make them suitable for a wide range of applications. Here, we report on a density functional theory (DFT) study of an interesting member of the family, two-dimensional (2D) NdN film, using the generalized gradient approximation (GGA), including the Hubbard (U) parameter. We consider different film thicknesses, taking into account the effects of N vacancies (VN) and dopants (C and O). Formation energy values show that, even though N vacancy is the predominant defect, C and O dopants are also probable impurities in these films. Individual Nd and N magnetic moments oscillate in the presence of VN and dopants owing to the induced lattice distortions. The density of states calculations show that the 2D NdN film has a semi-metallic nature, while the f orbitals are separated into fully filled and empty bands. A magnetic anisotropy energy of ∼50 μeV is obtained, and the easy axis aligns along the film orientation as the film thickness increases, revealing that such films are ideal candidates for spintronic applications

Excitonic localization in AlN-rich AlxGa1-xN/AlyGa1-yN multi-quantum-well grain boundaries

AlGaN/AlGaN multi-quantum-wells (MQW) with AlN-rich grains have been grown by metal organic chemical vapor deposition. The grains are observed to have strong excitonic localization characteristics that are affected by their sizes. The tendency to confine excitons progressively intensifies with increasing grain boundary area. Photoluminescence results indicate that the MQW have a dominant effect on the peak energy of the near-bandedge emission at temperatures below 150 K, with the localization properties of the grains becoming evident beyond 150 K. Cathodoluminescence maps reveal that the grain boundary has no effect on the peak intensities of the AlGaN/AlGaN samples

Density functional theory studies of Zn₁₂O₁₂ clusters doped with Mg/Eu and defect complexes

Abstract We report a density functional theory study of ZnO cluster doped with Eu and Mg along with native point defects using the generalized gradient approximation including the Hubbard parameter. The Zn atomic positions are found to be energetically more favorable doping sites than O. The Eu has a lower formation energy than Zn and O vacancies, helps in lowering the formation energy of point defects and induces spin polarization. Mg is less favorable dopant energetically and is not inducing any magnetism in the cluster. Presence of Eu and point defects along with Mg can help in sustaining spin polarization, implying that transition metal and rare earth dopant is a favorable combination to invoke desirable properties in ZnO based materials. Eu–Eu doping pair prefers ferromagnetic orientation and a spin flip is induced by Eu in the Eu–Mg configuration. Further, Eu doping increases the value of static refractive index and optical absorption in the UV region compared to the undoped ZnO cluster

The photoluminescence/excitation (PL/E) spectroscopy of Eu-implanted GaN

Several distinct luminescent centres form in GaN samples doped with Eu. One centre, Eu2, recently identified as the isolated, substitutional Eu impurity, Eu(Ga), is dominant in ion-implanted samples annealed under very high pressures (1 GPa) of N(2). According to structural determinations, such samples exhibit an essentially complete removal of lattice damage caused by the implantation process. A second centre, Eu1, probably comprising Eu(Ga) in association with an intrinsic lattice defect, produces a more complex emission spectrum. In addition there are several unidentified features in the (5)D(0) to (7)F(2) spectral region near 620 nm. We can readily distinguish Eu1 and Eu2 by their excitation spectra, in particular through their different sensitivities to above-gap and below-gap excitation. The present study extends recent work on photoluminescence/excitation (PL/E) spectroscopy of Eu1 and Eu2 to arrive at an understanding of these mechanisms in terms of residual optically active defect concentrations. We also report further on the 'host-independent' excitation mechanism that is active in the case of a prominent minority centre. The relevance of this work to the operation of the red GaN:Eu light-emitting diode is discussed