Ternary Blend Composed of Two Organic Donors and One Acceptor for Active Layer of High-Performance Organic Solar Cells.

Ternary blends composed of two donor absorbers with complementary absorptions provide an opportunity to enhance the short-circuit current and thus the power conversion efficiency (PCE) of organic solar cells. In addition to complementary absorption of two donors, ternary blends may exhibit favorable morphology for high-performance solar cells when one chooses properly the donor pair. For this purpose, we develop a ternary blend with two donors (diketopyrrolopyrrole-based polymer (PTDPP2T) and small molecule ((TDPP)2Ph)) and one acceptor (PC71BM).

Performance enhancement of planar heterojunction perovskite solar cells by n-doping of the electron transporting layer.

Herein we report a simple n-doping method to enhance the performance of perovskite solar cells with a planar heterojunction structure. Devices with an n-doped PCBM electron transporting layer exhibit a power conversion efficiency of 13.8% with a remarkably enhanced short-circuit current of 22.

Medium Bandgap Conjugated Polymer for High Performance Polymer Solar Cells Exceeding 9% Power Conversion Efficiency.

Two medium-bandgap polymers composed of benzo[1,2-b:4,5-b']dithiohpene and 2,1,3-benzothiadiazole with 6-octyl-thieno[3,2-b]thiophene as a π-bridge unit are synthesized and their photovoltaic properties are analyzed. The two polymers have deep highest occupied molecular orbital energy levels, high crystallinity, optimal bulk-heterojunction morphology, and efficient charge transport, resulting in a power conversion efficiency of as high as 9.44% for a single-junction polymer solar-cell device.

Highly Crystalline Low Band Gap Polymer Based on Thieno[3,4-c]pyrrole-4,6-dione for High-Performance Polymer Solar Cells with a >400 nm Thick Active Layer.

Two thieno[3,4-c]pyrrole-4,6-dione (TPD)-based copolymers combined with 2,2'-bithiophene (BT) or (E)-2-(2-(thiophen-2-yl)vinyl)thiophene (TV) have been designed and synthesized to investigate the effect of the introduction of a vinylene group in the polymer backbone on the optical, electrochemical, and photovoltaic properties of the polymers. Although both polymers have shown similar optical band gaps and frontier energy levels, regardless of the introduction of vinylene bridge, the introduction of a π-extended vinylene group in the polymer backbone substantially enhances the charge transport characteristics of the resulting polymer due to its strong tendency to self-assemble and thus to enhance the crystallinity. An analysis on charge recombination in the active layer of a solar cell device indicates that the outstanding charge transport (μ = 1.

Fluoro-Substituted n-Type Conjugated Polymers for Additive-Free All-Polymer Bulk Heterojunction Solar Cells with High Power Conversion Efficiency of 6.71.

Fluorinated n-type conjugated polymers are used as efficient electron acceptor to demonstrate high-performance all-polymer solar cells. The exciton generation, dissociation, and charge-transporting properties of blend films are improved by using these fluorinated n-type polymers to result in enhanced photocurrent and suppressed charge recombination.

Small molecules based on thieno[3,4-c]pyrrole-4,6-dione for high open-circuit voltage (VOC) organic photovoltaics: effect of different positions of alkyl substitution on molecular packing and photovoltaic performance.

Two different thienopyrroledione (TPD)-based small molecules (SMs) with different alkyl substitution positions were synthesized, and their photovoltaic properties are measured and compared to examine the effect of the alkyl substitution position on their optical, electrochemical, and photovoltaic properties. The use of TPD as an electron-accepting unit in conjugated SMs effectively lowers the highest occupied molecular orbital (HOMO) energy levels of the conjugated SMs and leads to high open-circuit voltage (VOC). The two SMs with n-hexyl group substituted at different positions exhibit almost identical optical and electrochemical properties in the pristine state.

Synthesis of pyridine-capped diketopyrrolopyrrole and its use as a building block of low band-gap polymers for efficient polymer solar cells.

A new building block for low band-gap polymers, diketopyrrolopyrrole (DPP) flanked by pyridine (PyDPP), has been synthesized via a simple synthetic route. PyDPP was polymerized with bithiophene (BT) to afford a low band-gap copolymer (PBTPyDPP) which was used as an electron donor of the active layer in polymer solar cells. The solar cell device based on PBTPyDPP exhibited a promising PCE of 4.

A fluorinated phenylene unit as a building block for high-performance n-type semiconducting polymer.

Copolymers composed of diketopyrrolopyrrole and phenylene units with different numbers of fluorine subsitution are synthesized. When the effect of the number of fluorine substitution on the n-channel transporting property is investigated, the polymer with four fluorine substitutions exhibits the best n-type charge-transporting behavior with an electron mobility of 2.36 cm(2) V(-1) s(1).

Facile method to functionalize graphene oxide and its application to poly(ethylene terephthalate)/graphene composite.

Graphene oxide (GO) prepared in bulk quantities by oxidation of graphite with strong oxidants contains many hydrophilic groups, such as hydroxyl, epoxy, and carboxyl acid. We present a method to efficiently convert these hydrophilic groups into alkyl and alkyl ether groups by a one step reaction of bimolecular nucleophilic substitution with alkyl bromide. The functionalized graphene oxide (fGO) can be homogeneously dispersed as exfoliated monolayers in various organic solvents without degradation of size and shape of graphene oxide sheet.

A low band-gap polymer based on unsubstituted benzo[1,2-b:4,5-b']dithiophene for high performance organic photovoltaics.

A low band-gap conjugated polymer, PBDTDPP, composed of unsubstituted benzo[1,2-b:4,5-b']dithiophene and diketopyrrolo[3,4-c]pyrrole was synthesized. The deep HOMO level of PBDTDPP enhances the V(OC) of a PSC up to 0.82 V and exhibits a PCE of 5.

Bilayer order in a polycarbazole-conjugated polymer.

One of the best performing semiconducting polymers used in bulk heterojunction devices is PCDTBT, a polycarbazole derivative with solar-conversion efficiencies as high as 7.2%. Here we report the formation of bilayer ordering in PCDTBT, and postulate that this structural motif is a direct consequence of the polymer's molecular design.

Unidirectionally aligned line patterns driven by entropic effects on faceted surfaces.

A simple, versatile approach to the directed self-assembly of block copolymers into a macroscopic array of unidirectionally aligned cylindrical microdomains on reconstructed faceted single crystal surfaces or on flexible, inexpensive polymeric replicas was discovered. High fidelity transfer of the line pattern generated from the microdomains to a master mold is also shown. A single-grained line patterns over arbitrarily large surface areas without the use of top-down techniques is demonstrated, which has an order parameter typically in excess of 0.

Effect of nanoscale SubPc interfacial layer on the performance of inverted polymer solar cells based on P3HT/PC71BM.

The effect of a nanoscale boron subphthalocyanine chloride (SubPc) interfacial layer on the performance of inverted polymer solar cells based on poly (3-hexyl thiophene) (P3HT) and [6,6]-phenyl-C(71)-butyric acid methyl ester (PC(71)BM) was studied. When a 1 nm SubPc layer was introduced between the active layer (P3HT:PC(71)BM) and MoO(x) in the device with ITO/ZnO/P3HT:PC(71)BM/SubPc/MoO(x)/Al configuration, the power conversion efficiency (PCE) was increased from 3.42 (without SubPc) to 3.

One-pot synthesis of hybrid TiO2-polyaniline nanoparticles by self-catalyzed hydroamination and oxidative polymerization from TiO2-methacrylic acid nanoparticles.

A simple self-catalyzed hydroamination method for creating hybrid TiO(2)-polyaniline core-shell nanoparticles (NP) has been shown. Hybrid NPs with a range of possible sizes are afforded in high yield under mild reaction conditions and simultaneously show improved charge transport and electrochromic behavior compared to either polyaniline alone or physically blended with TiO(2).

Supramolecular assembly of end-functionalized polymer mixtures confined in nanospheres.

Supramolecular assembly of functionalized polymers, capable of forming block copolymer-like molecular clusters, has emerged as a promising alternative for creating nanoscopically ordered structures. Here, we demonstrate that nanospheres, which have intriguing internal nanodomains and controllable surface functionality, can be fabricated by supramolecular assembly of two complementarily end-interacting species of mono-end-functionalized polymers using the self-organized precipitation (SORP) method. An exotic internal morphology, hierarchically organized structure of perforated spherical layers, was formed inside the nanosphere prepared from the stoichiometric mixture of the end-functionalized polymers, which is due to the formation of diblock-like supramolecules and their packing frustration in the spherically confined nanospace.

Fabrication of highly conductive and transparent thin films from single-walled carbon nanotubes using a new non-ionic surfactant via spin coating.

Oligothiophene-terminated poly(ethylene glycol) was synthesized and used as a non-ionic and amphiphilic surfactant for fabricating high-quality single-walled carbon nanotube (SWCNT) films by a simple spin coating method. The absence of charge repulsion between SWCNT/surfactant complexes successfully leads to formation of a dense network of SWCNTs on the substrate through a single deposition of spin coating. When the SWCNT film was treated with nitric acid and thionyl chloride after washed with dichloromethane and water, a high-performance SWCNT film with the sheet resistance of 59 ohm/sq and the transparency of 71% at 550 nm was successfully obtained.

Secondary water pore formation for proton transport in a ClC exchanger revealed by an atomistic molecular-dynamics simulation.

Several prokaryotic ClC proteins have been demonstrated to function as exchangers that transport both chloride ions and protons simultaneously in opposite directions. However, the path of the proton through the ClC exchanger, and how the protein brings about the coupled movement of both ions are still unknown. In this work, we use an atomistic molecular dynamics (MD) simulation to demonstrate that a previously unknown secondary water pore is formed inside an Escherichia coli ClC exchanger.

Morphology control of a polythiophene-fullerene bulk heterojunction for enhancement of the high-temperature stability of solar cell performance by a new donor-acceptor diblock copolymer.

A well defined diblock copolymer (P3HT-b-C(60)) based on regioregular poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) was synthesized via two controlled polymerization steps and used as a compatibilizer for the P3HT/PCBM blend, which has widely been used as an active layer in bulk heterojunction polymer solar cells. The addition of a small amount of P3HT-b-C(60) results in not only the reduction of phase size of P3HT/PCBM blend but also the suppression of macrophase separation for long-time thermal annealing owing to the preferential location of the diblock copolymers at the interface between P3HT and PCBM phases. The morphology change with the annealing time is closely related to the change of the power conversion efficiency (PCE) of solar cells: the PCE of P3HT/PCBM greatly decreases with increasing annealing time while the addition of P3HT-b-C(60) significantly reduces the decrease of PCE for long-time thermal annealing.

Infiltration of water molecules into the oseltamivir-binding site of H274Y neuraminidase mutant causes resistance to oseltamivir.

The oseltamivir-resistant neuraminidase mutant, His274Tyr (H274Y), has recently been identified in humans. The objective of our present research is to elucidate the origin of resistance of the H274Y mutation to oseltamivir (OTV) at the molecular level via molecular dynamics simulation. For this purpose, the binding free energies of OTV with the wild-type N1 subtype and with the H274Y mutant were calculated using the linear interaction energy method.

Computational design of novel, high-affinity neuraminidase inhibitors for H5N1 avian influenza virus.

To propose more effective inhibitors for neuraminidase subtype N1, four potential inhibitors were molecularly designed by substitution at the C(3) position of oseltamivir to give additional interaction with the 150-cavity, since a new cavity known as the '150-cavity' adjacent to the well-known active site has been found in the neuraminidase subtype N1. We calculated the binding free energy of both oseltamivir and the newly designed inhibitors for subtype N1, using molecular dynamics simulations, to predict their drug effectiveness. When the drug effectiveness of four potential inhibitors is compared with that of oseltamivir, we discovered a highly potent neuraminidase inhibitor, which exhibited much higher binding affinity to subtype N1 than oseltamivir (-17.

Effect of Lewis acid on the structure of a diiron dithiolate complex based on the active site of [FeFe]-hydrogenase assessed by density functional theory.

The effect of Lewis acid on the structure and H2 productivity of a diiron dithiolate complex was investigated by using density functional theory (DFT) calculations. When a model molecule of [(CH3SH)(CO)2Fe(p)(mu-SCH2NHCH2S)Fe(d)(CO)3] was geometrically optimized, two isomers were found: one is the unrotated structure (1) with no ligand between two Fe atoms and the other is the rotated structure (1*) with one CO ligand between two Fe atoms. The energy of 1* was higher than 1 by 6.

Chloride ion conduction without water coordination in the pore of ClC protein.

In the present work, we have found by an atomistic molecular dynamics simulation that hydrogen atoms originating from the residues of a prokaryotic ClC protein (EcClC) stabilize the chloride ion without water molecules in the pore of ClC protein. When the chloride ion conduction is simulated by pulling a chloride ion along the pore axis, the free energy barrier for chloride ion conduction is calculated to be low (4 kcal/mol), although the chloride ion is stripped of its hydration shell as it passes through the dehydrated pore region. The calculation of the number of hydrogen atoms surrounding the chloride ion reveals that water molecules hydrating the chloride ion are replaced by polar and non-polar hydrogen atoms protruding from the protein residues.

Ion exclusion mechanism in aquaporin at an atomistic level.

Although the mechanism of proton exclusion in aquaporin is investigated by many researchers, the detailed molecular mechanism for ion exclusion in aquaporin is still not completely understood. In the present work, a detailed mechanism for ion exclusion in aquaporin-1 (AQP1) at an atomistic level is investigated by calculating the free energy for transport of ions in AQP1 using an atomistic molecular dynamics simulation. For this purpose, sodium and chloride ions are chosen as representatives for nonprotonic ions.

Electrostatic energy calculation on the pH-induced conformational change of influenza virus hemagglutinin.

The pH-induced conformational change of influenza virus hemagglutinin (HA) has been investigated by calculating the change of electrostatic energy of the fragment of HA2 upon pH change. The average charge and electrostatic free energy are calculated as a function of pH for the fusion peptide (residues 1-20 of HA2) and the polypeptide of residues 54-77 of HA2 by using the finite difference Poisson-Boltzmann method. It is found that as pH decreases from 8 to 5, the electrostatic free energy of the fusogenic state is lowered by approximately 2 kcal/mol and the fusogenic state is less ionized compared to that of the native state for both polypeptides.