Molecular mechanisms of thermal instability in hybrid perovskite light absorbers for photovoltaic solar cells

This work explores the molecular-level mechanisms of thermal instability in pristine and defective crystals of the prototypical hybrid perovskite MAPbI3.

Crystalline Structures and Structural Transitions of Copolyamides Derived from 1,4-Diaminobutane and Different Ratios of Glutaric and Azelaic Acids

Copolyamides derived from even 1,4-butanediamine and different mixtures of odd dicarboxylic acids with a great difference in the number of methylene groups (i.e., glutaric and azelaic acids with 3 and 7 groups, respectively) have been synthesized, characterized and structurally studied. Calorimetric analyses revealed a complex behavior with multiple melting peaks associated to lamellar reordering and the presence of defective crystals. Equilibrium melting temperatures were evaluated and showed a eutectic behavior with composition. Copolymers were able to crystallize even for samples with comonomer percentages close to 50%. Negative and ringed spherulites from the melt state and small lath-like lamellar crystals from dilute solution crystallizations were attained. Furthermore, calorimetric data pointed out the exclusion of the less abundant monomer from the lattice of the predominant structure. All samples at room temperature showed a similar crystalline structure (form I) defined by two predominant reflections at spacings close to 0.430 and 0.380 nm, which has been related for even-odd nylons with a two-hydrogen bonded structure. Real time synchrotron experiments showed that melt crystallized samples have two polymorphic transitions on heating, which were practically reversible and consequently were also detected during cooling from the melt state. Interestingly, a different behavior was detected among solution crystallized samples and specifically the transition to the intermediate structure (form II) was not detected during heating for samples enriched on the azelate component or more precisely when they were exclusively crystallized in the form I.

Appearance of Ferromagnetic Property for Si Nanopolycrystalline Body and Vanishing of Electrical Resistances at Local High Frequencies

Reduction in the skin effect for the sintered Si nanopolycrystalline body as an electricity conductor at a high frequency due to its nanostructure was studied. Singular disappearance of electrical resistances near a local high magnetic harmonic frequency of a few MHz was observed. This phenomenon has not been observed for conventional ferromagnetic metals. The measured electrical resistances changed to almost 0 mΩ at room temperature. At the same time, negative resistance of the sintered Si nanopolycrystalline body was observed. It will be applicable to electronic transmittance lines or semiconductors. Numerical calculation was also performed on the electrical resistance with frequency dependency while considering the electric field and magnetic field in the sintered Si nanopolycrystalline body. The experimental and calculated results are compared. The calculation could explain the variation of the relative permittivity of the Si nanopolycrystalline body and the phenomenon for the theoretical disappearance of the resistivity at the MHz frequency. Reduced Si nanoparticles from SiO2 powder were synthesized by laser ablation in liquid. A Si nanopolycrystalline body made of the reduced Si nanoparticles was fabricated. It was found by measuring the magnetization property of the body of the sintered Si nanopolycrystalline body which is ferromagnetic. Dangling bonds (unpaired electrons) have long been known to occur due to defects in Si crystals. Perfect Si without defective crystals has no dangling bonds. However, Si nanoparticles have many dangling bonds. High-density dangling bonds cause the sintered Si nanopolycrystalline body to have ferromagnetism. In this study, the density of the unpaired electrons in the sintered Si nanopolycrystalline body was observed using ESR. It has been clarified that the Si nanopowder and the sintered Si nanopolycrystalline body have numerous dangling bonds. Both densities of the dangling bonds were evaluated.

Non-affine lattice dynamics of defective fcc crystals

The mechanical, thermal and vibrational properties of defective crystals are important in many different contexts, from metallurgy and solid-state physics to, more recently, soft matter and colloidal physics.

Use of site symmetry in supercell models of defective crystals: polarons in CeO2

Polarons and oxygen site symmetry in hybrid DFT calculations.

Discrete structures in continuum descriptions of defective crystals

I discuss various mathematical constructions that combine together to provide a natural setting for discrete and continuum geometric models of defective crystals. In particular, I provide a quite general list of ‘plastic strain variables’, which quantifies inelastic behaviour, and exhibit rigorous connections between discrete and continuous mathematical structures associated with crystalline materials that have a correspondingly general constitutive specification.

Continuously defective crystals with a prescribed dislocation density

We analyze some aspects of the kinematic theory of non-uniformly defective elastic crystals. Concentrating on the problem of identifying continuous defective lattices possessing the given defectiveness, as defined by the dislocation density tensor, we investigate the relation between the dislocation density tensor and the Lie algebra of vector fields associated with a defective lattice.