Search results for "Hybri"
showing 10 items of 2146 documents
Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations
2016
We have performed density functional theory calculations using the HSE06 hybrid functional to investigate the energetics, atomic, and electronic structure of intrinsic defects as well as Na and K impurities in the kesterite structure of the Cu2ZnSnSe4 (CZTSe) solar cell material. We found that both Na and K atoms prefer to be incorporated into this material as substitutional defects in the Cu sublattice. At this site highly stable (Na–Na), (K–K), and (Na–K) dumbbells can form. While Na interstitial defects are stable in CZTSe, the formation of K interstitial defects is unlikely. In general, the calculated formation energies for Na-related defects are always lower compared to their K-related…
Photovoltaics: solar energy resources and the possibility of their use
2016
Abstract In this paper possibilities and limits of use of solar energy (like the best efficiencies of PV cells, world records and ‘notable exceptions’) were shown. Also some new ideas and concepts in photovoltaics (like new photovoltaic power plants or energy storage) were presented. Additionally authors try to predict development of solar power industry.
Structural phase transition in [(C2H5)4N][(CH3)4N]ZnCl4
2019
The hybrid crystal [(C2H5)4N][(CH3)4N]ZnCl4 was studied using several experimental methods. DSC studies revealed the first order phase transition to the high temperature phase at about 496 K. This phase transition was confirmed in dielectric studies. Optical observation revealed the domain structure appearance characteristic for that of the phase transition between tetragonal and orthorhombic phases. This phase transition shows a lowering of symmetry as in the case of bromide analogs. Additionally, the optical studies showed the appearance of a number of cracks in the sample and in some cases, the samples became milky after cooling from the high temperature to the room temperature phase.
Calculation of electronic g-tensors using coupled cluster theory.
2009
A scheme for the calculation of the electronic g-tensor at the coupled cluster (CC) level is presented. The reported implementation employs an effective one-electron spin-orbit operator, allows the inclusion of arbitrary excitations in the cluster operator, and offers various options concerning the treatment of orbital relaxation and choice of reference determinants. In addition, the use of gauge-including atomic orbitals (GIAOs) is possible to overcome the gauge origin problem. Benchmark calculations for the NH ((3)Sigma(-)) radical reveal the importance of electron correlation effects for the accurate prediction of the g-shift as well as the slow basis set convergence of such calculations…
Functionalized phosphonates as building units for multi-dimensional homo- and heterometallic 3d-4f inorganic-organic hybrid-materials.
2016
Using the multifunctional ligand H4L (2,2'-bipyridinyl-5,5'-diphosphonic acid), a new family of inorganic-organic hybrid-materials was prepared. The ligand shows a very high flexibility regarding the coordination mode, leading to a large structural diversity. The compounds 1a, 1b ([M(H2L)(H2O)4]·2.5H2O; M = Co(2+) (a), Ni(2+) (b)), 2 ([Gd2(H2H'L)2(H2H'2L)(H2O)6]Cl4·14H2O), 3a, 3b, 3c ([MCo(iii)(H2L)3(H2O)2]·6.5H2O; M = Gd(3+) (a), Dy(3+) (b) and Tb(3+) (c)), and 4 ([GdNi(ii)(H2L)3(H2O)3]NaCl·6H2O) were isolated and characterized with single crystal X-ray diffraction. Depending on the used metal ions and on the stoichiometry, either discrete entities (0D), extended 2D layers or 3D frameworks…
DFT Study on the Interaction of Tris(benzene-1,2-dithiolato)molybdenum Complex with Water. A Hydrolysis Mechanism Involving a Feasible Seven-Coordina…
2016
In the present work, the reactivity of the tris(benzene-1,2-dithiolato)molybdenum complex ([Mo(bdt)3]) toward water is studied by means of the density functional theory (DFT). DFT calculations were performed using the M06, B3P86, and B3PW91 hybrid functionals for comparison purposes. The M06 method was employed to elucidate the reaction pathway, relative stability of the intermediate products, nature of the Mo–S bond cleavage, and electronic structure of the involved molybdenum species. This functional was also used to study the transference of electrons from the molybdenum center toward the ligands. The reaction pathway confirms that [Mo(bdt)3] undergoes hydrolysis, yielding dihydroxo-bis(…
Top-of-Atmosphere Retrieval of Multiple Crop Traits Using Variational Heteroscedastic Gaussian Processes within a Hybrid Workflow.
2021
In support of cropland monitoring, operational Copernicus Sentinel-2 (S2) data became available globally and can be explored for the retrieval of important crop traits. Based on a hybrid workflow, retrieval models for six essential biochemical and biophysical crop traits were developed for both S2 bottom-of-atmosphere (BOA) L2A and S2 top-of-atmosphere (TOA) L1C data. A variational heteroscedastic Gaussian process regression (VHGPR) algorithm was trained with simulations generated by the combined leaf-canopy reflectance model PROSAILat the BOA scale and further combined with the Second Simulation of a Satellite Signal in the Solar Spectrum (6SV) atmosphere model at the TOA scale. Establishe…
Inter- and intraspecific hypervariability in interstitial telomeric-like repeats (TTTAGGG)n in Anacyclus (Asteraceae).
2017
BACKGROUND AND AIMS: Interstitial telomeric repeat (ITR) sites, consisting of tandem repeats of telomeric motifs localized at intrachromosomal sites, have been reported in a few unrelated organisms including plants. However, the causes for the occurrence of ITRs outside of the chromosomal termini are not fully understood. One possible explanation are the chromosomal rearrangements involving telomeric sites, which could also affect the location of other structural genome elements, such as the 45S rDNA. Taking advantage of the high dynamism in 45S rDNA loci previously found in Anacyclus (Asteraceae, Anthemideae), the occurrence and patterns of variation of ITRs were explored in this genus wit…
Assessment of genetic diversity and relatedness in the Latvian potato genetic resources collection by DArT genotyping
2015
Potato (Solanum tuberosumL.) has been cultivated in Latvia since the 17th century, and formal breeding programmes have been established since the start of the 20th century. The Latvian potato genetic resource collection consists of 83 accessions of Latvian origin, including landraces, old cultivars released starting from the 1930's, modern cultivars and breeding material. These are maintained in field andin vitrocollections. Pedigree information about the potato cultivars is often limited, and the use of hybrids of local cultivars as parents is common in the Latvian potato breeding programme. Ninety-four Latvian potato varieties and breeding lines and some commonly used foreign accessions w…
C 3 –C 4 intermediates may be of hybrid origin – a reminder
2017
Summary The currently favoured model of the evolution of C4 photosynthesis relies heavily on the interpretation of the broad phenotypic range of naturally growing C3–C4 intermediates as proxies for evolutionary intermediate steps. On the other hand, C3–C4 intermediates had earlier been interpreted as hybrids or hybrid derivates. By first comparing experimentally generated with naturally growing C3–C4 intermediates, and second summarising either direct or circumstantial evidence for hybridisation in lineages comprising C3, C4 and C3–C4 intermediates, we conclude that a possible hybrid origin of C3–C4 intermediates deserves careful examination. While we acknowledge that the current model of C…