Optimization of the efficiency of a nanowire solar cell by nanowire tapering

Thermodynamics shows that the open-circuit voltage ( V o c ) of a solar cell is dependent on the external radiative efficiency at V o c . In planar solar cells with low photon recycling probability, this efficiency is limited to 2% due to total internal reflection of the emitted light, providing a penalty of 101 mV to the V o c . Tapered nanowire solar cells allow for an adiabatic expansion of the guided optical mode into air, allowing to reduce this loss. For this purpose, we first perform simulations of the photon escape probability in tapered nanowires with both finite difference time domain simulations as well as with rigorous coupled-wave analysis, showing photon escape probabilities up to 47.2% for normally tapered nanowires and up to 92% for inversely tapered nanowires. We subsequently show that by fine tuning the recipe for reactive ion etching of the tapered InP nanowires, we can decrease the nanowire tapering angle from 4.5° down to 1.8°, allowing to significantly increase the measured external radiative efficiency. We finally observe an open-circuit voltage of 0.746 V at a tapering angle of 2.46°.</p

Study of structures and thermodynamics of CuNi nanoalloys using a new DFT-fitted atomistic potential

Shape, stability and chemical ordering patterns of CuNi nanoalloys are studied as a function of size, composition and temperature. A new parametrization of an atomistic potential for CuNi is developed on the basis of ab initio calculations. The potential is validated against experimental bulk properties, and ab initio results for nanoalloys of sizes up to 147 atoms and for surface alloys. The potential is used to determine the chemical ordering patterns of nanoparticles with diameters of up to 3 nm and different structural motifs (decahedra, truncated octahedra and icosahedra), both in the ground state and in a wide range of temperatures. The results show that the two elements do not intermix in the ground state, but there is a disordering towards solid-solution patterns in the core starting from room temperature. This order-disorder transition presents different characteristics in the icosahedral, decahedral and fcc nanoalloys

Structures and segregation patterns of Ag-Cu and Ag-Ni nanoalloys adsorbed on MgO(0 0 1)

Low-energy geometric structures and segregation patterns of Ag-Cu and Ag-Ni nanoparticles adsorbed on MgO(0 0 1) are searched for by global optimisation methods within an atomistic potential model. Sizes betwen 100 and 300 atoms are considered for several compositions. In all cases, Ag segregates to the nanoparticle surface, so that Cu@Ag and Ni@Ag core-shell arrangements are found, with off-centre cores for Ag-rich compositions. The behaviours of Ag-Cu and Ag-Ni differ at the interface with the MgO substrate. For Ag-Cu, some Cu atoms are at the interface even for compositions that are very rich in Ag, where Ag-Ni nanoparticles present an interface completely made of Ag atoms. Ag-Ni and Ag-Cu also differ concerning their geometric structures. With increasing Ag content, in Ag-Cu we find the structural sequence faulted fcc → icosahedral → fcc, while in Ag-Ni we find the sequence hcp → faulted fcc-faulted hcp → icosahedral → fcc

MARTINI Coarse-Grained Models of Polyethylene and Polypropylene

The understanding of the interaction of nanoplastics with living organisms is crucial both to assess the health hazards of degraded plastics and to design functional polymer nanoparticles with biomedical applications. In this paper, we develop two coarse-grained models of everyday use polymers, polyethylene (PE) and polypropylene (PP), aimed at the study of the interaction of hydrophobic plastics with lipid membranes. The models are compatible with the popular MARTINI force field for lipids, and they are developed using both structural and thermodynamic properties as targets in the parametrization. The models are then validated by showing their reliability at reproducing structural properties of the polymers, both linear and branched, in dilute conditions, in the melt, and in a PE-PP blend. PE and PP radius of gyration is correctly reproduced in all conditions, while PE-PP interactions in the blend are slightly overestimated. Partitioning of PP and PE oligomers in phosphatidylcholine membranes as obtained at CG level reproduces well atomistic data

Chemical ordering in magic-size Ag-Pd nanoparticles

Chemical ordering in magic-size Ag-Pd nanoalloys is studied by means of global optimization searches within an atomistic potential developed on the basis of density functional theory calculations. Ag-rich, intermediate and Pd-rich compositions are considered for fcc truncated octahedral, icosahedral and decahedral geometric structures. Besides a surface enrichment in Ag, we find a significant subsurface enrichment in Pd, which persists to quite high temperatures as verified by Monte Carlo simulations. This subsurface Pd enrichment is stronger in nanoparticles than in bulk systems and is rationalized in terms of the energetics of the inclusion of a single Pd impurity in an Ag host nanoparticle. Our results can be relevant to the understanding of the catalytic activity of Ag-Pd nanoparticles in those reactions in which subsurface sites play a role. This journal is \ua9 the Owner Societies 2014

Calculating the free energy of transfer of small solutes into a model lipid membrane: comparison between Metadynamics and Umbrella Sampling

We compare the performance of two well-established computational algorithms for the calculation of free-energy landscapes of biomolecular systems, umbrella sampling and metadynamics. We look at benchmark systems composed of polyethylene and polypropylene oligomers interacting with lipid (phosphatidylcholine) membranes, aiming at the calculation of the oligomer water-membrane free energy of transfer. We model our test systems at two different levels of description, united-atom and coarse-grained. We provide optimized parameters for the two methods at both resolutions. We devote special attention to the analysis of statistical errors in the two different methods and propose a general procedure for the error estimation in metadynamics simulations. Metadynamics and umbrella sampling yield the same estimates for the water-membrane free energy profile, but metadynamics can be more efficient, providing lower statistical uncertainties within the same simulation time

Tuning the Structure of Nanoparticles by Small Concentrations of Impurities

Tuning the Structure of Nanoparticles by Small Concentrations of Impuritie

Supplementary information

Supplementary information: Optimization of the efficiency of a nanowire solar cell by nanowire tapering</p

Efficiency enhancement in a lensed nanowire solar cell

We investigate microlenses that selectively focus the light on only a small fraction of all nanowires within an arrayed InP nanowire solar cell. The nano-concentration improves both the short-circuit current ( J s c ) and the open-circuit voltage ( V o c ) of the solar cell. For this purpose, polymethyl methacrylate microlenses with 6 μm diameter were randomly positioned on top of an arrayed nanowire solar cell with 500 nm pitch. The microlenses were fabricated by first patterning cylindrical micropillars, which were subsequently shaped as lenses by using a thermal reflow process. The quality of the microlenses was experimentally assessed by Fourier microscopy showing strong collimation of the emitted photoluminescence. By analyzing the slope of the integrated photoluminescence vs excitation density, we deduce a substantial enhancement of the external radiative efficiency of a nanowire array by adding microlenses. The enhanced radiative efficiency of the lensed nanowire array results in a clear enhancement of the open-circuit voltage for a subset of our solar cells. The microlenses finally also allow to increase the short-circuit current of our relatively short nanowires, providing a route to significantly reduce the amount of expensive semiconductor material.</p

Tuning the Structure of Nanoparticles by Small Concentrations of Impurities

By means of a combination of atomistic and density-functional theory calculations it is shown that small changes in composition, achieved by introducing a small percentage of impurities in a matrix nanoparticle, can have drastic effects on its structure even for quite large nanoparticle sizes, containing up to a few thousand atoms. This has the consequence that the nonscalable regime in binary nanoparticles can extend to significantly larger sizes than in single-component nanoparticles. Specific examples are given for the systems Cu-Ag, Ni-Ag, Co-Ag, Ni-Cu, Co-Au, Ni-Pd, and Rh-Ni