Inverted organic solar cells with solvothermal synthesized vanadium-doped TiO_2 thin films as efficient electron transport layer

We investigated the effects of using different thicknesses of pure and vanadium-doped thin films of TiO_2 as the electron transport layer in the inverted configuration of organic photovoltaic cells based on poly(3-hexylthiophene) P3HT:[6-6] phenyl-(6) butyric acid methyl ester(PCBM). 1% vanadium-doped TiO_2nanoparticles were synthesized via the solvothermal method. Crystalline structure, morphology, and optical properties of pure and vanadium-doped TiO_2 thin films were studied by different techniques such as x-ray diffraction, scanning electron microscopy, transmittance electron microscopy, and UV–visible transmission spectrum. The doctor blade method which is compatible with roll-2-roll printing was used for deposition of pure and vanadium-doped TiO_2 thin films with thicknesses of 30 nm and 60 nm. The final results revealed that the best thickness of TiO_2 thin films for our fabricated cells was 30 nm. The cell with vanadium-doped TiO_2 thin film showed slightly higher power conversion efficiency and great J_(sc) of 10.7 mA/cm~2 compared with its pure counterpart. In the cells using 60 nm pure and vanadium-doped TiO_2 layers, the cell using the doped layer showed much higher efficiency. It is remarkable that the external quantum efficiency of vanadium-doped TiO_2 thin film was better in all wavelengths.     

Correlation between electronic structure and energy band in Eu-doped CuInTe_2 semiconductor compound with chalcopyrite structure

The Eu-doped Cu(In, Eu)Te_2 semiconductors with chalcopyrite structures are promising materials for their applications in the absorption layer for thin-film solar cells due to their wider band-gaps and better optical properties than those of CuInTe_2. In this paper, the Eu-doped CuInTe_2(CuIn_(1-x)Eu_xTe_2, x = 0, 0.1, 0.2, 0.3) are studied systemically based on the empirical electron theory(EET). The studies cover crystal structures, bonding regularities, cohesive energies, energy levels,and valence electron structures. The theoretical values fit the experimental results very well. The physical mechanism of a broadened band-gap induced by Eu doping into CuInTe_2 is the transitions between different hybridization energy levels induced by electron hopping between s and d orbitals and the transformations from the lattice electrons to valence electrons for Cu and In ions. The research results reveal that the photovoltaic effect induces the increase of lattice electrons of In and causes the electric resistivity to decrease. The Eu doping into CuInTe_2 mainly influences the transition between different hybridization energy levels for Cu atoms, which shows that the 3d electron numbers of Cu atoms change before and after Eu doping. In single phase CuIn_(1-x)Eu_xTe_2, the number of valence electrons changes regularly with increasing Eu content,and the calculated band gap E_g also increases, which implies that the optical properties of Eu-doped CuIn_(1-x)Eu_xTe_2 are improved.     

Structural,optical,and electrical properties of Cu-doped ZrO_2 films prepared by magnetron co-sputtering

Copper(Cu)-doped ZrO_2(CZO) films with different Cu content(0 at.%～ 8.07 at.%) are successfully deposited on Si(100) substrates by direct current(DC) and radio frequency(RF) magnetron co-sputtering. The influences of Cu content on structural, morphological, optical and electrical properties of CZO films are discussed in detail. The CZO films exhibit ZrO_2 monocline(ˉ111) preferred orientation, which indicates that Cu atoms are doped in ZrO_2 host lattice. The crystallite size estimated form x-ray diffraction(XRD) increases by Cu doping, which accords with the result observed from the scanning electron microscope(SEM). The electrical resistivity decreases from 2.63 ?.cm to 1.48 ?·cm with Cu doping content increasing, which indicates that the conductivity of CZO film is improved. However, the visible light transmittances decrease slightly by Cu doping and the optical band gap values decrease from 4.64 eV to 4.48 eV for CZO films.     

Theoretical study on the mechanism of the reaction of FOX-7 with OH and NO2 radicals: bimolecular reactions with low barrier during the decomposition of FOX-7

The decomposition of 1,1-diamino-2,2-dinitroethene (FOX-7) attracts great interests, while the studies on bimolecular reactions during the decomposition of FOX-7 are scarce. This study for the first time investigated the bimolecular reactions of OH and NO₂ radicals, which are pyrolysis products of ammonium perchlorate (an efficient oxidant usually used in solid propellant), with FOX-7 by computational chemistry methods. The molecular geometries and energies were calculated using the (U)B3LYP/6-31++G(d,p) method. The rate constants of the reactions were calculated by canonical variational transition state theory. We found three mechanisms (H-abstraction, OH addition to C and N atom) for the reaction of OH + FOX-7 and two mechanisms (O abstraction and H abstraction) for the reaction of NO₂ + FOX-7. OH radical can abstract H atom or add to C atom of FOX-7 with barriers near to zero, which means OH radical can effectively degrade FOX-7. The O abstraction channel of the reaction of NO₂ + FOX-7 results in the formation of NO₃ radical, which has never been detected experimentally during the decomposition of FOX-7.     

TDLAS直接吸收法测量CO_2的基线选择方法

本文基于可调谐半导体激光吸收谱线(TDLAS)技术的直接吸收测量,选用中心工作波长为1 580 nm的DFB激光器,在室温及大气常压条件下检测了模拟烟气中的CO_2浓度;采用去峰拟合法和纯N2线拟合法获得基线后反算出了CO_2的浓度,并将反算结果进行了对比。结果表明:采用纯N2线拟合法反算出的浓度的最大相对误差为2.64%,均方值为1.69%;采用去拟合法反算出的浓度的最大相对误差为9.81%,均方值为7.81%。以纯N2吸收谱线作基线的纯N2线拟合方法反算出的浓度的准确度较高,可以为CO_2浓度测量的基线选择提供参考。     

Computational design and screening of promising energetic materials: Novel azobis(tetrazoles) with ten catenated nitrogen atoms chain

Density functional theory methods were used to study on 2 N10 compounds, 1,1′‐azobis(tetrazole) and 1,1′‐azobis(5‐methyltetrazole). We systematically investigated 10 novel substituted azobis(tetrazoles) with 10 catenated nitrogen atoms and various energetic groups (–CF₃ 1 , –C(NO₂)₃ 3 , –N₃ 5 , –NH₂ 6 , –NHNH₂ 7 , –NHNO₂ 8 , –NO₂ 9 , –OCH₃ 10 , –OH 11 , –ONO₂ 12 ). The optimized geometry, frontier molecular orbitals, electrostatic potential, Infrared and nuclear magnetic resonance spectrum were calculated for inspecting the molecular structure and stability as well as chemical reactivity. The effects of different substituents on the density, enthalpy of formation, heat of explosion, detonation velocity and pressure, and sensitivity of the azobis(tetrazole) derivatives have been investigated. Compound 9 with nitro was found to have remarkable detonation performances (D = 9.61 km/s, P = 42.14 GPa), which are close to the excellent explosive CL‐20. Results show that compounds 1 , 3 , 4 , 7 , 9 , 11, and 12 have high potential to replace RDX. It is surprising that compounds 1 , 3 , 9, and 12 possess better energetic properties than HMX. These novel substituted azobis(tetrazoles) with unique N10 structure may be promising candidates of HEDMs with outstanding performance and acceptable sensitivities.     

Amorphous Cobalt Coordination Nanolayers Incorporated with Silver Nanowires: A New Electrode Material for Supercapacitors

The 2D amorphous cobalt coordination framework/silver nanowires nanocomposites (A‐CoL/Ag NC) are successfully synthesized by one‐step solution agitation at room temperature. The experimental data reveal that the hybrid provides sufficient contact between active materials and electrolyte, and facilitates the transfer of ions/electrons, resulting in high specific capacitance, high output potential, great rate capacity at high current density, and good cycle stability. As supercapacitor electrode materials, the as‐prepared A‐CoL/Ag NC electrode exhibits a great specific capacitance which can reach up to 1467 mF cm^?2 at 1.0 mA cm^?2, and 1060 mF cm^?2 even at 10.0 mA cm^?2. The A‐CoL/Ag NC// activated carbon asymmetric supercapacitor (AC ASC) displays a maximum energy density (110 W h kg^?1 at 760 W kg^?1) and maximum power density (6410 W kg^?1 at 63 W h kg^?1) in 3.0 m KOH. Moreover, the developed solid‐state A‐CoL/Ag NC//AC ASC has a broad operated potential window within 0–1.6 V, long cycle life (95.2% after cycling 7000 cycles), delivering an energy density of 151 W h kg^?1 (at 790 W kg^?1), and a power density of 7972 W kg^?1 (at 70 W h kg^?1). The well‐synthesized nanocomposite provides a novel way to synthesize prominent electrode materials for supercapacitors.     

Renal Clearable Luminescent WSe2 for Radioprotection of Nontargeted Tissues during Radiotherapy

High‐energy ionizing radiation is widely used in medical diagnosis and cancer radiation therapy. However, high‐energy radiation can also impose significant damages in healthy tissues during medical treatments via direct DNA damages and indirect damages from production of reactive oxygen species (ROS). Therefore, it is urgent to develop highly effective radioprotectants with low toxicities that can meet the increasing needs for alleviating the adverse effects from cancer radiation therapy and nuclear emergency. In this work, strongly catalytic ultrasmall (sub‐5 nm) cysteine‐protected WSe₂ dots are employed to protect healthy tissues against radiation via diminishing radiation‐induced free radicals. The WSe₂ dots with high surface activities can recover radiation‐induced DNA damages and eliminate the excessive ROS generated from radiation. In vivo experiments confirm that the survival rate of mice treated with WSe₂ dots is significantly elevated with radiation damages postponed under exposure to high‐dose ionizing radiation. Furthermore, the free radicals in major organs and hematological system can be appreciably omitted, suggesting their unique role as free radical scavengers. These WSe₂ dots in ultrasmall size show rapid renal clearance of ≈74% injection dose via urine excretion in 24 h and do not cause any apparent toxicity in vivo for up to 30 d.