Search results for "Valence"
showing 10 items of 2732 documents
Influence of hole transport material ionization energy on the performance of perovskite solar cells
2019
Halide perovskites have shown excellent photophysical properties for solar cell applications which led to a rapid increase of the device efficiency. Understanding the charge carrier dynamics within the active perovskite absorber and at its interfaces will be key to further progress in their development. Here we present a series of fully evaporated devices employing hole transport materials with different ionization energies. The open circuit voltage of the devices, along with their ideality factors, confirm that the former is mainly determined by the bulk and surface recombination in the perovskite, rather than by the energetic offset between the valence band of the perovskite and the highe…
Near band edge and defect emissions in wurtzite Cd0.025Mg0.10Zn0.875O nanocrystals
2021
Abstract We report on near band edge and local defects emissions in Cd0·025Mg0·10Zn0·875O (CdMgZnO) nanoparticles (NPs) as a function of temperature, where a strong temperature-dependent near-infrared emission around 1.7 eV (~730 nm) has been observed. The NPs were synthesized by a modified sol-gel method and were annealed at 750 °C after growing. The crystallographic parameters have been determined by 2-dimensional synchrotron x-ray diffraction (XRD) and conventional XRD analysis, confirming their growth within the wurtzite phase with a preferred orientation along the (101) plane and an apparent crystallite size of 52.72 ± 0.18 nm. This apparent crystallite size is consistent with the near…
Luminescence of natural α-quartz crystal with aluminum, alkali and noble ions impurities
2019
This work was supported by the Latvian Science Council Grant No lzp-2018/1–0289 .
Active Media for Optical Data Processing
2002
Peculiarities of colour centre production and their recombination in photostimulated processes in doped alkali halide systems were examined in connection with their practical use as active photostimulable media in miniaturised optoelectronic and photonic devices. The specific interaction of unrelaxed H-centres and electrons with the dopants in different valence and electronic states open a way for widening the scope of multifunctional (logical and mathematical) optical data processing, including the optical chips.
Are AuPdTM (T = Sc, Y and M = Al, Ga, In), Heusler Compounds Superconductors without Inversion Symmetry?
2019
Heusler compounds with 2:1:1 stoichiometry either have a centrosymmetric Cu 2 MnAl structure or an Li 2 AgSb structure without a centre of inversion. The centrosymmetry is always lost in quaternary Heusler compounds with 1:1:1:1 stoichiometry and LiMgPdSn structure. This presents the possibility of realizing non-centrosymmetric superconductors in the family of Heusler compounds. The objective of this study is to search for and investigate such quaternary derivatives of Heusler compounds, particularly with respect to superconductivity. Several compounds were identified by carrying out calculations from first principles and superconductivity was observed in experiments conducted on AuPdScAl a…
Characterisation of scheelite LaW0.16Nb0.84O4.08 ion conductor by combined synchrotron techniques: Structure, W oxidation state and interdiffusion
2021
Abstract Scheelite-type materials such as LaNbO4 are increasingly attracting attention as a possible alternative to the most common fluorite and perovskite structure as ion conductors. However, they are much less used and investigated. The introduction of tungsten in lanthanum orthoniobate leads to conduction properties that are compatible with oxygen ion conductivity. In this paper, we studied the effect of the introduction of tungsten in the LaNbO4 structure. High resolution X-ray diffraction showed that in LaNb1-xWxO4+x/2 with x = 0.16 the monoclinic distortion is largely suppressed and the tetragonal phase is predominant at room temperature. By XANES/EXAFS we proved that tungsten is in …
Theoretical and experimental developments in quantum spin liquid in geometrically frustrated magnets: a review
2019
The exotic substances have exotic properties. One class of such substances is geometrically frustrated magnets, where correlated spins reside in the sites of triangular or kagome lattice. In some cases, such magnet would not have long-range magnetic order. Rather, its spins tend to form kind of pairs, called valence bonds. At $$T \rightarrow 0$$ these highly entangled quantum objects condense in the form of a liquid, called quantum spin liquid (QSL). The observation of a gapless QSL in actual materials is of fundamental significance both theoretically and technologically, as it could open a path to creation of topologically protected states for quantum information processing and computation…
Half-metallic compensated ferrimagnetism with a tunable compensation point over a wide temperature range in the Mn-Fe-V-Al Heusler system
2017
The cubic Heusler compound Mn1.5FeV0.5Al with the L21 Heusler structure is the first fully compensated half-metallic ferrimagnet with 24 valence electrons. The ferrimagnetic state can be tuned by changing the composition such that the compensation point appears at finite temperatures ranging from 0 K up to 226 K, while retaining half-metallicity in the system. In this paper, the structural, magnetic and transport properties of the Mn-Fe-V-Al system are discussed. Magnetic reversal and a change of sign of the anomalous Hall effect were observed at the compensation point, which gives rise to a sublattice spin-crossing. These materials present new possibilities for potential spintronic devices…
Hybrid density functional theoretical study of NASICON-type NaxTi2(PO4)3 (x = 1–4)
2020
Sodium Super Ionic Conductor (NASICON) structured phosphate framework compounds represent a very attractive class of materials for their use as Na-ion battery electrodes. A series of NASICON-structured NaxTi2(PO4)3 compounds corresponding to varying degrees of sodiation (x = 1–4) have been investigated using high-level hybrid density functional theory calculations using the Linear Combination of Atomic Orbitals and Gaussian-type basis set formalism together with hybrid B1WC and HSE06 exchange–correlation functionals. Using primitive cells of NaxTi2(PO4)3 compounds with different stoichiometry, sodium sublattice structure and titanium oxidation states are constructed and analyzed using group…
Evolution of the electronic properties of graded poly(thienylene vinylene)-poly(pyrrylene vinylene) mixed copolymers
1993
Abstract We present a valence effective Hamiltonian (VEH) theoretical investigation of the evolution of the electronic properties of poly(thienylene vinylene)-poly(pyrrylene vinylene) mixed copolymers as a function of the unit cell content on the basis of ab initio 3–21G∗ and 3–21G optimized geometries. As a consequence of the strong localization of the LUCO both electron affinity and bandgap deviate from a linear dependence, and only the ionization potential presents the expected values.