Computational study of new azo dyes with different anchoring groups for dye-sensitised solar cells

Some of new azo dyes with different anchoring groups, such as biscarbodithiolic acid, hydroxamic acid, phosphonic acid, carboxcylic acid and sulfonic acid have been investigated theoretically to evaluate the effects of various anchoring groups on the optical and electronic properties of the dyes in dye-sensitised solar cells. Optical and electronic properties, UV–Vis absorption spectra, light-harvesting efficiency, lifetime of the excited state, chemical hardness and lowest unoccupied molecular orbital (LUMO) orbital weight of the dyes on the anchoring groups, have been studied to shed light on how the various anchoring groups influence the properties of the dyes. The biscarbodithiolic acid-based dye shows the longest maximum absorption wavelength and the widest absorption spectra together with the highest light-harvesting efficiency, the longest lifetime of the excited state and the highest the LUMO orbital weight of the dye on the atoms of the anchoring group, suggesting the good ability in electron injection. Theoretical calculations have been also performed on the adsorption of these dyes on the TiO₂ anatase (101) surface. These results show that the biscarbodithiolic acid-based dye has the highest adsorption energy and the largest negative shift of the conduction band of TiO₂ due to the adsorption of the dye onto the TiO₂.     

Benzotriazole-based dyes containing a low band gap for dye-sensitised solar cells: a theoretical study

In this study, we investigated a series of metal-free benzotriazole-based organic dyes. The geometries, electronic properties, light harvesting efficiency, and electronic absorption spectra of these dyes were studied using the density functional theory and time-dependent density functional theory. The optimised geometries indicate that these dyes are non-planar and thereby effectively inhibit close intermolecular π–π aggregation. The band gap of these dyes ensures a positive effect on the process of electron injection and dye regeneration. The band gap trend corroborates well with the predicted spectra data. Our theoretical calculations reveal that the designed metal-free organic dyes can be used as potential sensitisers for solar cells compared to the best known organic sensitiser (Y123) to date.     

锐钛矿相TiO2纳米管的制备及其染料敏化太阳电池

以商用金红石相TiO₂粉末为原料,通过在碱性溶液中150℃水热48h的方法合成TiO₂纳米管.采用SEM,TEM,XRD分析手段对TiO₂纳米管的形貌和结构演变进行了表征.制成的TiO₂纳米管与TritonX-100,乙酰丙酮混合后,通过丝网印刷的方法涂敷到ITO导电玻璃衬底上,并且在450℃下烧结30min后得到可应用于染料敏化太阳电池的多孔光阳极.将此光阳极浸泡于N719染料敏化后,与镀铂对电极组装电池,两者之间灌 关键词： 2纳米管')" href="#">TiO₂纳米管 染料敏化太阳电池 水热法     

Controlled synthesis of TiO2-B nanowires and nanoparticles for dye-sensitized solar cells

Controllable synthesis of the TiO₂-B nanowires (NWs) and nanoparticles (NPs) had been achieved via a facile hydrothermal route, respectively, only by tuning the solution volume. The dye-sensitized solar cells prototypes had been fabricated using TiO₂-B NW and NP electrodes, respectively. The TiO₂-B NP cells had higher photocurrent and photoelectrical conversion efficiency than the TiO₂-B NW cells though the latter exhibited larger photovoltage compared to the former. The key factors such as the photogenerated electron injection drive force, surface defects and the interfacial charge transfer, which determined the photoelectrical properties, had been systematically researched with the surface photovoltage spectra (SPS) and the electrochemical impedance spectra (EIS). The SPS proved that there was larger photoelectron injection drive force in TiO₂-B NP photoelectrode than that in NW photoelectrode. And the electrochemical impedance spectra (EIS) revealed that TiO₂-B NP cells had faster interface charge transfer compared to TiO₂-B NW cells. Both proved that NP cells had the higher photocurrents.     

XPS characterization of sensitized n-TiO2 thin films for dye-sensitized solar cell applications

TiO₂ thin films, employed in dye-sensitized solar cells, were prepared by the sol-gel method or directly by Degussa P25 oxide and their surfaces were characterized by X-ray photoelectron spectroscopy (XPS) and scanning electron microscopy (SEM). The effect of adsorption of the cis-[Ru(dcbH₂)₂(NCS)₂] dye, N3, on the surface of films was investigated. From XPS spectra taken before and after argon-ion sputtering procedure, the surface composition of inner and outer layers of sensitized films was obtained and a preferential etching of Ru peak in relation to the Ti and N ones was identified. The photoelectrochemical parameters were also evaluated and rationalized in terms of the morphological characteristics of the films.     

An investigation of DNA-like structured dye-sensitized solar cells

This paper reports a 3D DNA-like structured dye-sensitized solar cell (DSSC) with all-Ti substrates. A self-organized TiO₂ nanotubular arrays layer was directly grown on the photoanode surface by electrochemical anodization. Compared with the traditional flat-type DSSC, the DNA-like DSSC showed superiority of light utilization due to its symmetrical double-helix structure. Different thickness of the nanotubular arrays layers were investigated to find their influence on the cell’s photovoltaic parameters, and the cell with a 15.3 μm layer exhibited the highest P_max, about 0.49 mW. The series–parallel connection characteristics of the DNA-like DSSCs reveal that the total voltage and the total short current equalled the sum of each cell’s in series and in parallel, respectively. It is anticipated that the novel DNA-like structured DSSCs have great application potential in larger modules using integrated circuit.     

电沉积处理与染料敏化纳米薄膜太阳电池的优化

采用阳极氧化水解法对染料敏化纳米TiO₂薄膜太阳电池的光阳极进行不同方式的电沉积优化处理.借助x射线衍射仪对处理后的样品进行分析，通过超高分辨率场发射扫描电子显微镜对导电玻璃以及电沉积处理前后纳米多孔薄膜表面进行了粒径和形貌的扫描.染料敏化太阳电池实验测试结果表明，电沉积处理和修饰后可以明显提高光生电子的收集率，增大短路电流密度，提高电池效率. 关键词： 2')" href="#">纳米TiO₂ 染料敏化 电沉积 太阳电池     

Formation of single-crystalline TiO2 nanomaterials with controlled phase composition and morphology and the application in dye-sensitized solar cell

Single-crystalline TiO₂ nanomaterials with controlled phase composition and morphology were synthesized by hydrothermal transformation of H-titanate nanotubes under different pH. Rutile rectangle nanorods with two four-side tapered tips were produced at pH of 0, whereas anatase nanoparticles with mainly of rhombic shape were obtained at pH from 2 to 7 and their average particle size increased with pH. The transformation mechanisms at different pH were discussed. The single-crystalline anatase nanoparticles obtained at pH of 2 had ca. 12 nm in average particle size, and the powder possessed as large as 112 m²/g specific surface areas; the conversion efficiency of the dye-sensitized solar cell based on the nanoparticles was increased by over 40% as compared with that of the cell based on P25.     

Optimal design for extending the lifetime of thin film luminescent solar concentrators

This study is concerned with the enhancement of the molecular, weathering stability of two models of thin film luminescent solar concentrators (LSCs). Two model systems of thin film LSCs had been proposed; the first model consists of a transparent PMMA/SiO₂ nanohybrid layer coated on a coumarin doped PMMA substrate. The second model designed as the ordinary configuration in which coumarin dye is dissolved in PMMA/SiO₂ nanohybrid layer then coated on a transparent PMMA substrate. The effect of nanosilica concentration on the prepared models was studied by TEM, SEM, DSC, FT-IR, UV–vis absorption and indoor photodegradation test. The obtained results suggested the first model for a durable design of thin film LSC applications specially in hot regions.     

Low resistance dye-sensitized solar cells based on all-titanium substrates using wires and sheets

Low resistance dye-sensitized solar cells (DSSCs) based on all-titanium substrates were proposed in this paper. To minimize the internal resistance of DSSCs, the titanium wires and titanium sheets were used as the substrates of the photoanode and the counter electrode, respectively. Compared with the FTO substrate, titanium wires could absorb much diffused light by back reflection since the reflectivity in the titanium sheet was highly increased up to 53.12%. Furthermore, the transmittance of the front cover was increased by 13.2% using the super white glass instead of FTO substrate. The thickness of TiO₂ thin film coated on titanium wire was optimized to achieve a high cell performance. The efficiency of 5.6% for the cell was obtained with a J_sc of 15.41 mA cm⁻², V_oc of 0.59 V, and FF of 0.62. The results showed that the titanium-based DSSCs had superiority for producing the large-scale DSSCs without metal grid line.     

PEO electrolytes containing dioctyl phthalate (DOP) for dye-sensitized nanocrystalline TiO2 solar cells

In this paper, we aim to prepare polymer electrolytes consisting of NaI and I₂ dissolved in poly(ethylene oxide) (PEO) and dioctyl phthalate (DOP) as an additive and apply the electrolytes to dye-sensitized solar cells (DSSC). Upon the incorporation of salt, the phthalic-stretching C=O bands of DOP in Fourier transform infrared spectra shifted to a lower wave number (Δf = 93 cm⁻¹), confirming the unusual strong complex formation between sodium ions and phthalic oxygen. Coordinative interactions and structural changes of PEO/NaI/I₂/DOP electrolytes have also been characterized by wide angle X-ray scattering, presenting an almost amorphous structure of the polymer electrolytes. The ionic conductivity of the polymer electrolytes reached ∼10^–4 S/cm at room temperature at the mole ratio of [EO]:[Na]:[DOP] = 10:1:0.5, as determined by the four-probe method. DSSC using the polymer electrolytes and conductive indium tin oxide glasses exhibited 2.9% of overall energy conversion efficiency (=P _max/P _in × 100) at one sun condition (100 mW/cm²). The good interfacial contact between the electrolytes and the dye-attached nanocrystalline TiO₂ layers were verified by field-emission scanning electron microscopy.     

CdTe太阳电池前电极SnO2:F/SnO2复合薄膜性能分析

减薄CdS窗口层是提高CdS/CdTe太阳电池转换效率的有效途径之一,减薄窗口层会对器件造成不利的影响,因此在减薄了的窗口层与前电极之间引入过渡层非常必要.利用反应磁控溅射法在前电极SnO₂:F薄膜衬底上制备未掺杂的SnO₂薄膜形成过渡层,并将其在N₂/O₂=4 ∶1,550 ℃环境进行了30 min热处理,利用原子力显微镜、X射线衍射仪、紫外分光光度计对复合薄膜热处理前后的形貌、结构、光学性能进行了表征,同时分析了复     

纳米TiO2叶片状阵列电极的制备及其在染料敏化太阳电池中电子的输运性能

在低温条件下采用定向刻蚀技术, 对金属Ti片表面用H₂O₂溶液进行刻蚀氧化, 制备了垂直生长的纳米TiO₂叶片状阵列薄膜电极. 通过X射线衍射分析表明, 纳米TiO₂叶片状阵列薄膜经500 ℃下烧结1 h后, 从无定型转变为锐钛矿相. 场发射扫描电子显微镜观察表明: 在80 ℃下的H₂O₂溶液刻蚀氧化, 经1 d制备得到的是Ti片表面垂直生长的叶片状阵列, 其形貌均匀且完整地 关键词： 2')" href="#">纳米TiO₂ 叶片状阵列电极 染料敏化太阳电池 电子传输     

Cocktail effect of Fe2O3 and TiO2 semiconductors for a high performance dye-sensitized solar cell

The bi-semiconductors of TiO₂ and Fe₂O₃ were used as a photoelectrode material in a high performance dye-sensitized solar cell due to cocktail effects from the two conduction bands. The size of the semiconductors was reduced by using a paint shaker to enlarge the contact area of the semiconductor with the dye or electrolyte. The fill factor and the efficiency of the prepared dye-sensitized solar cell were improved by over 16% and 300%, respectively; these parameters were measured from a current-voltage curve that was based on the effects of the Fe₂O₃ co-semiconductor and the size reduction. A mechanism is suggested wherein the conduction band of Fe₂O₃ works to prohibit the trapping effects of electrons in the conduction band of TiO₂. This result is attributed to the prevention of electron recombination between electrons in the TiO₂ conduction band with dye or electrolytes. The mechanism is suggested based on impedance results, which indicate improved electron transport at the interface of the TiO₂/dye/electrolyte.     

Comparative study on the process behavior and reaction kinetics in sonocatalytic degradation of organic dyes by powder and nanotubes TiO2

Sonocatalytic degradation of various organic dyes (Congo Red, Reactive Blue 4, Methyl Orange, Rhodamine B and Methylene Blue) catalyzed by powder and nanotubes TiO₂ was studied. Both catalysts were characterized using transmission electron microscope (TEM), surface analyzer, Raman spectroscope and thermal gravimetric analyzer (TGA). Sonocatalytic activity of powder and nanotubes TiO₂ was elucidated based on the degradation of various organic dyes. The former catalyst was favorable for treatment of anionic dyes, while the latter was more beneficial for cationic dyes. Sonocatalytic activity of TiO₂ nanotubes could be up to four times as compared to TiO₂ powder under an ultrasonic power of 100 W and a frequency of 42 kHz. This was associated with the higher surface area and the electrostatic attraction between dye molecules and TiO₂ nanotubes. Fourier transform-infrared spectrometer (FT-IR) was used to identify changes that occurred on the functional group in Rhodamine B molecules and TiO₂ nanotubes after the reaction. Sonocatalytic degradation of Rhodamine B by TiO₂ nanotubes apparently followed the Langmuir-Hinshelwood adsorption kinetic model with surface reaction rate of 1.75 mg/L min. TiO₂ nanotubes were proven for their high potential to be applied in sonocatalytic degradation of organic dyes.     

Analysis of adsorption properties of N719 dye molecules on nanoporous TiO2 surface for dye-sensitized solar cell

Ordered nanoporous TiO₂ materials (MK-TiO₂, MS-TiO₂, and MU-TiO₂) were synthesized for the dye-sensitized solar cell (DSSC) by using different silica templates such as KIT-6, SBA-15, and MSU-H. To prepare a photoelectrode in DSSC, cis-bis(isothiocyanato)bis(2,2′-bipyridyl-4,4′-dicarboxylato)-ruthenium(II)bis-tetrabutylammonium dye (N719) was adsorbed onto the synthesized nanoporous TiO₂ materials. The samples were characterized by XRD, TEM, FE-SEM, AFM, and N₂ adsorption analyses. The photovoltaic performance of DSSC was evaluated from the overall conversion efficiency, fill factor, open-circuit voltage, and short-circuit current from the I-V curves measured. It was found that the photoelectric performance is highly dependent on the adsorption properties of N719 dye molecules on the nanoporous TiO₂ replicas (MK-TiO₂, MS-TiO₂, and MU-TiO₂) synthesized from different silica templates.     

Extraction and application of natural pigments for fabrication of green dye-sensitized solar cells

Four dye-sensitized solar cell devices are designed and fabricated based on natural dyes extracted from Celosia Cristata, Saffron, Cynoglossum, and eggplant peel, as photosensitizers. The UV–vis technique has been served to determine maximum absorption of natural extract and pre-dyed photoanode. The Fourier transform infrared (FT-IR) was employed to cover the presence of functional groups. The cyclic voltammetry method has been employed to assess the possibility of charge transfer from dried natural dyes to the photoelectrode. The performance of natural-based dye-sensitized solar cells is determined subsequently. The highest power conversion efficiency was ca. 1.38%, which belonged to Celosia Cristata extract. The devices were examined for higher efficiencies, individually, co-sensitized arrangement and/or in tandem with each other.     

C掺杂锐钛矿相TiO2吸收光谱的第一性原理研究

运用第一性原理,对C掺杂锐钛矿相TiO₂的电子结构进行了研究,从能带结构理论解释了C掺杂TiO₂吸收光谱的一些实验现象.发现在C掺杂后的锐钛矿相TiO₂的禁带宽度增大,并且在带隙中出现了杂质能级,这些杂质能级主要是由C 2p轨道上的电子构成的,它们之间是独立的,正是这些独立的杂质能级使TiO₂掺杂后可以发生可见光响应.价带上的电子可以吸收一定能量的光子跃迁到杂质能级,而杂质能级上的电子也可以吸收一定能量的光子跃迁到导带,所以从理论上可以计算出掺杂后的TiO₂在可见光范围内存在两个吸收边,与实验中所得到的现象相一致. 关键词： C掺杂 2')" href="#">锐钛矿TiO₂ 能带结构 吸收光谱