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The sustainable production of energy is a field of interest to which a new requirement is now imposed: the need to be respectful of the environment. New materials and techniques are being developed, but environmental concerns impose the necessity of keeping research active towards the development of green energy. For this reason, we present the study of short polythiophene (PTh) chains (three and five monomers) and their interaction with nickel oxide, looking for properties related to solar photon harvesting in order to produce electricity. The models of the molecules were developed, and the calculations were performed with an M11-L meta-GGA functional, specially developed for electronic structure calculations. The theoretical explorations demonstrated that the geometry of the PTh molecules suffer little distortion when interacting with the NiO molecule. The calculated value of Eg lies between 2.500 and 0.412 eV for a three-ring PTh chain and between 1.944 and 0.556 eV for a five-ring PTh chain. The chemical parameters indicated that, depending on the geometry of the system, the chemical potential varies from 81.27 to 102.38 kcal/mol and the highest amount of electronic charge varies from −2.94 to 21.56 a.u. for three-monomer systems. For five-monomer systems, the values lie within similar ranges as those of the three-monomer systems. The Partial Density of States (PDOS) showed that the valence and conduction electronic bands were composed of states in the NiO and PTh rings, except for a system where there was a non-bonding interaction. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) materials like transition metal dichalcogenides and Xenes are expected to bring exciting advancements in many fields of nanotechnology. The wealth of their electronic properties makes them appealing for a broad range of applications. In particular, in the framework of optics and photonics, three emerging routes where the key role of 2D materials will push forward the current state-of-the-art will be here outlined and discussed. Exerting control over the light-driven generation of spin-polarized dissipationless currents, enhancing the photon harvesting, and engineering the light-matter interaction are three challenges for 2D materials-based optics and photonics.

A series of ternary organic photovoltaics (OPVs) are fabricated with one wide bandgap polymer D18-Cl as donor, and well compatible Y6 and Y6-1O as acceptor. The open-circuit-voltage (VOC) of ternary OPVs is monotonously increased along with the incorporation of Y6-1O, indicating that the alloy state should be formed between Y6 and Y6-1O due to their excellent compatibility. The energy loss can be minimized by incorporating Y6-1O, leading to the VOC improvement of ternary OPVs. By finely adjusting the Y6-1O content, a power conversion efficiency of 17.91% is achieved in the optimal ternary OPVs with 30 wt% Y6-1O in acceptors, resulting from synchronously improved short-circuit-current density (JSC) of 25.87 mA cm−2, fill factor (FF) of 76.92% and VOC of 0.900 V in comparison with those of D18-Cl : Y6 binary OPVs. The JSC and FF improvement of ternary OPVs should be ascribed to comprehensively optimal photon harvesting, exciton dissociation and charge transport in ternary active layers. The more efficient charge separation and transport process in ternary active layers can be confirmed by the magneto-photocurrent and impedance spectroscopy experimental results, respectively. This work provides new insight into constructing highly efficient ternary OPVs with well compatible Y6 and its derivative as acceptor. [ABSTRACT FROM AUTHOR]

We present a self-organizedmethod based on defocused ion beamsputtering for nanostructuring glass substrates which feature antireflective and light trapping effects. By irradiating the substrate, capped with a thin gold (Au) film, a self-organized Au nanowire stencil mask is firstly created. The morphology of the mask is then transferred to the glass surface by further irradiating the substrate, finally producing high aspect ratio, uniaxial ripple-like nanostructures whose morphological parameters can be tailored by varying the ion fluence. The effect of a Ti adhesion layer, interposed between glass and Au with the role of inhibiting nanowire dewetting, has also been investigated in order to achieve an improved morphological tunability of the templates. Morphological and optical characterization have been carried out, revealing remarkable light trapping performance for the largest ion fluences. The photon harvesting capability of the nanostructured glass has been tested for different preparation conditions by fabricating thin film amorphous Si solar cells. The comparison of devices grown on textured and flat substrates reveals a relative increase of the short circuit current up to 25%. However, a detrimental impact on the electrical performance is observed with the rougher morphologies endowed with steep v-shaped grooves. We finally demonstrate that post-growth ion beam restructuring of the glass template represents a viable approach toward improved electrical performance. [ABSTRACT FROM AUTHOR]

We present a self-organized method based on defocused ion beam sputtering for nanostructuring glass substrates which feature antireflective and light trapping effects. By irradiating the substrate, capped with a thin gold (Au) film, a self-organized Au nanowire stencil mask is firstly created. The morphology of the mask is then transferred to the glass surface by further irradiating the substrate, finally producing high aspect ratio, uniaxial ripple-like nanostructures whose morphological parameters can be tailored by varying the ion fluence. The effect of a Ti adhesion layer, interposed between glass and Au with the role of inhibiting nanowire dewetting, has also been investigated in order to achieve an improved morphological tunability of the templates. Morphological and optical characterization have been carried out, revealing remarkable light trapping performance for the largest ion fluences. The photon harvesting capability of the nanostructured glass has been tested for different preparation conditions by fabricating thin film amorphous Si solar cells. The comparison of devices grown on textured and flat substrates reveals a relative increase of the short circuit current up to 25%. However, a detrimental impact on the electrical performance is observed with the rougher morphologies endowed with steep v-shaped grooves. We finally demonstrate that post-growth ion beam restructuring of the glass template represents a viable approach toward improved electrical performance.

An optimal PCE of 17.81% is achieved in LbL type OPVs by employing solvent additives for the layered optimization, which should be among the top level for all the LbL type binary OPVs. The performance improvement should be benefited from simultaneously improved J SC and FF due to the individually optimized photon harvesting and molecular arrangement, as well as suppressed charge recombination. [Display omitted] • A PCE of 17.81% is achieved in the optimal LBL type OPVs. • The additives can act as photon harvesting reinforcer and morphology regulator. • The increased crystallize with additive can facilitate more swell matrix for exciton diffusion. In this work, layer-by-layer (LbL) type OPVs are constructed with wide bandgap polymer PNTB6-Cl as donor and nonfullerene material BTP-4F-12 as acceptor. The layered optimization strategy is employed via separately incorporating the diphenyl ether (DPE) and 1,8-diiodooctane (DIO) into PNTB6-Cl chlorobenzene solution and BTP-4F-12 chloroform solution. A power conversion efficiency (PCE) of 17.81% was achieved from the optimal LbL type OPVs with two solvent additives, which should be among the top level for LBL type binary OPVs. The incorporation of DPE and DIO can separately induce more ordered PNTB6-Cl and BTP-4F-12 orientation, which should contribute to charge transport with suppressed charge recombination in active layers. Meanwhile, BTP-4F-12 crystallization is strongly increased with the incorporation of DIO, which should facilitate more swell matrix for exciton diffusion in active layers. Over 13% PCE improvement can be realized in LbL type OPVs by incorporating two additives, benefiting from simultaneously improved short circuit current density (J SC) of 26.89 mA cm−2 and fill factor (FF) of 75.79%. Meanwhile, the PCE of optimized LbL type OPVs is higher than that of 17.33% for the optimized OPVs with bulk-heterojunction (BHJ) configuration, which reveals that layered optimization strategy should be a promising approach to achieve highly efficient LbL type OPVs. [ABSTRACT FROM AUTHOR]

Superior photon absorption in ordered nanowire arrays has been demonstrated recently. However, systematic studies are still missing to explore the limits of their implementation as functional photonic devices. With emphasis on silicon nanowires, we investigated the effects of nanowire diameter, length, morphology, and pitch on the photon absorption within the visible solar spectrum based on simulations. Our results reveal that these parameters are crucial but disclose a path to improve the absorbance drastically. PACS: 78.40.Fy; 78.67.Uh; 78.67.-n [ABSTRACT FROM AUTHOR]

A series of ternary organic photovoltaics (OPVs) are fabricated with one wide bandgap polymer D18-Cl as donor, and well compatible Y6 and Y6-1O as acceptor. The open-circuit-voltage ( V OC ) of ternary OPVs is monotonously increased along with the incorporation of Y6-1O, indicating that the alloy state should be formed between Y6 and Y6-1O due to their excellent compatibility. The energy loss can be minimized by incorporating Y6-1O, leading to the V OC improvement of ternary OPVs. By finely adjusting the Y6-1O content, a power conversion efficiency of 17.91% is achieved in the optimal ternary OPVs with 30 wt% Y6-1O in acceptors, resulting from synchronously improved short-circuit-current density ( J SC ) of 25.87 mA cm -2 , fill factor (FF) of 76.92% and V OC of 0.900 V in comparison with those of D18-Cl : Y6 binary OPVs. The J SC and FF improvement of ternary OPVs should be ascribed to comprehensively optimal photon harvesting, exciton dissociation and charge transport in ternary active layers. The more efficient charge separation and transport process in ternary active layers can be confirmed by the magneto-photocurrent and impedance spectroscopy experimental results, respectively. This work provides new insight into constructing highly efficient ternary OPVs with well compatible Y6 and its derivative as acceptor., (© The Author(s) 2021. Published by Oxford University Press on behalf of China Science Publishing & Media Ltd.)