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首页> 外文期刊>RSC Advances >Halos show the path to perfection peripheral iodo-substituents improve the efficiencies of bis(diimine)copper(i) dyes in DSCs
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Halos show the path to perfection peripheral iodo-substituents improve the efficiencies of bis(diimine)copper(i) dyes in DSCs

机译：晕晕显示出完美外周碘 - 取代基的途径改善了DSC中双（二氰）铜（I）染料的效率

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The homoleptic copper( I ) complexes [CuL _(2) ][PF _(6) ] (L = 4,4′-bis(4-halophenyl)-6,6′-dimethyl-2,2′-bipyridine with halogen = F ( 2 ) and Cl ( 3 )) have been prepared and characterized, and their absorption spectroscopic and electrochemical properties compared to that with L = 4,4′-bis(4-bromophenyl)-6,6′-dimethyl-2,2′-bipyridine ( 4 ). The synthesis of [CuL _(2) ][PF _(6) ] (L = 4,4′-bis(4-iodophenyl)-6,6′-dimethyl-2,2′-bipyridine, 5 ) resulted in a mixture of [Cu( 5 ) _(2) ][PF _(6) ] and [Cu( 5 )(MeCN) _(2) ][PF _(6) ]; variable temperature ~(1) H NMR spectroscopy confirmed that the complexes are in equilibrium in CD _(3) CN solution. The structure of [Cu( 5 )(MeCN) _(2) ][PF _(6) ] was determined by single crystal X-ray crystallography, and confirms a distorted tetrahedral geometry for the copper( I ) centre. The heteroleptic dyes [Cu( 1 )( 2 )] ~(+) , [Cu( 1 )( 3 )] ~(+) , [Cu( 1 )( 4 )] ~(+) and [Cu( 1 )( 5 )] ~(+) ( 1 = ((6,6′-dimethyl-[2,2′-bipyridine]-4,4′-diyl)bis(4,1-phenylene))bis(phosphonic acid)) have been assembled by ligand exchange between [CuL _(2) ] ~(+) and TiO _(2) functionalized with the anchoring ligand 1 , and the performances of the dyes in fully masked dye-sensitized solar cells (DSCs) have been measured and compared. On the day of DSC fabrication, the trend for the global efficiencies, η , depends on the halo-substituent in the order I > F ≈ Br > Cl. Ripening of the DSCs occurs and after 7 days, the dependence of η on the halo-atom is in the order I > Cl ≈ F ≈ Br; the highest η is 3.16% for [Cu( 1 )( 5 )] ~(+) compared to 7.63% for N719. Compared to the other halo-functionalized dyes, [Cu( 1 )( 5 )] ~(+) shows an extended spectral response to longer wavelength, with enhanced electron injection. The results of DFT calculations suggest that the better dye performance of [Cu( 1 )( 5 )] ~(+) may be associated with improved electron transfer over the halogen of the aryl substituent from the reduced electrolyte. The assembly of anchored dye [Cu( 1 )( 5 )] ~(+) by treating functionalized-TiO _(2) with a 1?:?1 mixture of [Cu(MeCN) _(4) ] ~(+) and 5 , yields a dye which gives a DSC performance that matches that made by ligand exchange using [Cu( 5 ) _(2) ][PF _(6) ] and [Cu( 5 )(MeCN) _(2) ][PF _(6) ].
机译：经络铜（I）配合物[CUL _（2）] [PF _（6）]（L = 4,4'-双（4-卤素）-6,6'-二甲基-2,2'-双吡啶与卤素= F（2）和Cl（3））已经制备和表征，与其吸收光谱和电化学性能相比，与L = 4,4'-双（4-溴苯基）-6,6,6'-二甲基 - - 二甲基 - 2,2'-硼吡啶（4）。 [CUL _（2）] [PF _（6）]的合成（L = 4,4'-BIS（4-碘苯基）-6,6'-二甲基-2,2'-硼吡啶，5）产生[Cu（5）_（2）] [PF _（6）]和[Cu（5）（Mecn）_（2）]的混合物[PF _（6）];可变温度〜（1）H NMR光谱证实，复合物在CD _（3）CN溶液中处于平衡。通过单晶X射线晶体学确定[Cu（5）（Mecn）（Mecn）_（2）] [PF _（6）]的结构，并确认铜（I）中心的扭曲四面体几何形状。异染料[Cu（1）（2）]〜（+），[Cu（1）（3）]〜（+），[Cu（1）（4）]〜（+）和[Cu（1） （5）]〜（+）（1 =（（6,6'-二甲基 - [2,2'-硼酸吡啶] -4,4'-二基）双（4,1-亚苯基））双（膦酸） ）通过用锚定配体1官能化的[CUL _（2）]〜（+）和TiO _（2）之间的配体交换组装，并且在完全掩蔽的染料敏化太阳能电池（DSC）中的染料的性能具有被测量并比较。在DSC制造的当天，全球效率η的趋势取决于顺序I>F≈Br> Cl的卤代取代基。发生DSC的成熟，并且在7天后，η对晕原子的依赖性是I>Cl≈F≈Br; [Cu（1）（5）]〜（+）与N719的7.63％相比，最高η为3.16％。与其他卤素官能化染料相比，[Cu（1）（5）]〜（+）显示了对较长波长的延伸光谱响应，具有增强的电子注入。 DFT计算的结果表明，[Cu（1）（5）]〜（+）的更好的染料性能可以与来自降低电解质的芳基取代基的卤素的改善的电子转移相关。通过将官能化-TiO_（2）用1℃（2）处理锚定染料[Cu（1）（5）]〜（+）的组装，[Cu（mecn）_（4）]〜（+） 5，产生一种染料，其给出了使用[Cu（5）_（2）]和[Cu（5）（Mecn）_（2））的配体交换匹配的DSC性能。 [PF _（6）]。

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