A series of heteroleptic copper(I) complexes featuring a phosphonic acid anchor with asymmetric ligands has been studied using density functional theory (DFT) and time-dependent DFT (TD-DFT). Results showed that the absorption spectra of all copper(I) complexes covered the visible light region with typical metal-to-ligand charge transfer characteristics. The modification of functionalized asymmetric ligands by introducing phenyl, anisole, N,N-diethyl-4-vinylaniline, and bromobenzene groups can reduce the energy gap (ΔH–L), form an effective charge-separated state, and lead to red-shifted absorption within the 350–650 nm range compared to the reference complex. The copper(I) complexes with functionalized N,N-diethyl-4-vinylaniline ligands displayed the smallest ΔH–L and highest light-harvesting efficiency (LHE), exhibiting excellent light-harvesting capabilities. The introduction of isoquinoline ligands increased the excited singlet state lifetimes, the number of transferred electrons, and electron transfer distances. The electron injection time and driving force revealed efficient interfacial electron injection and regeneration of oxidized dyes. The photoelectronic properties of copper(I) complexes featuring a pyridine ring with asymmetric ancillary ligands were superior to those of the reference complex. These copper(I) complexes exhibited desirable electronic and spectral characteristics for future DSSC applications.

中文翻译：

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DSSC不对称配体的具有膦酸锚固的铜（I）配合物的理论研究

使用密度泛函理论（DFT）和时变DFT（TD-DFT）研究了一系列具有膦酸锚定和不对称配体的杂铜（I）配合物。结果表明，所有铜（I）配合物的吸收光谱都覆盖了具有典型的金属到配体电荷转移特性的可见光区域。通过引入苯基，苯甲醚，N，N-二乙基-4-乙烯基苯胺和溴苯基团对官能化的不对称配体进行修饰可以减小能隙（ΔH – L），形成有效的电荷分离态，并导致红色-与参比络合物相比，其在350–650 nm范围内的吸收位移发生了变化。具有官能化N，N的铜（I）配合物二乙基-4-乙烯基苯胺配体显示的最小Δ ħ -大号和最高捕光效率（LHE），表现出优异的捕光能力。异喹啉配体的引入增加了激发单线态寿命，转移电子数和电子转移距离。电子注入时间和驱动力显示出有效的界面电子注入和氧化染料的再生。具有吡啶环和不对称辅助配体的铜（I）配合物的光电性能优于参考配合物。这些铜（I）配合物表现出理想的电子和光谱特性，可用于将来的DSSC应用。