Dheivamalar S, Banu K Bansura
PG and Research Department of Physics, Periyar E.V.R. College (Autonomous), Tiruchirappalli, 620023, India.
PG and Research Department of Physics, Holy Cross College (Autonomous), Tiruchirappalli, 620002, India.
Heliyon. 2019 Dec 9;5(12):e02903. doi: 10.1016/j.heliyon.2019.e02903. eCollection 2019 Dec.
In this work, the functionalization of Acrolein on the Nickel-doped ZnO (A-NiZnO) nanocluster with different adsorption configurations (C, M & M) as the π conjugated bridging in dye-sensitized solar cells (DSSC) compared with the anchoring group [6,6] - phenyl-C-butyric acid methyl ester (PCBM) have been investigated through (DFT/TD-DFT)) calculations by Gaussian 09 program. The interaction between the NiZnO and the Acrolein has been explored through three functional groups are = O Carbonyl group (C), -CH Methyl group (M), and -CH Methylene group (M) of the Acrolein. The nature of the interaction between the Acrolein and NiZnO has been exhaustively studied in terms of energy gap (E), global reactivity descriptors, molecular geometries, adsorption energy, the density of states, Mulliken atomic charges, molecular electrostatic potential, and the UV-Vis spectra for each adsorption site. The frontier molecular orbital analysis study indicated that all dyes could give a suitable electron vaccination from the LUMO orbital of A-NiZnO to the HOMO orbital of PCBM. The adsorption process significantly improved the incident photon to the current conversion potency of the A-NiZnO The determination of density functional theory calculations revealed that the C site of A-NiZnO material was faced with a lower chemical hardness and energy gap (E) as well as a higher electron accepting power and light harvesting efficiency compared to other sites.
在这项工作中，通过高斯09程序的（密度泛函理论/含时密度泛函理论）计算，研究了在染料敏化太阳能电池（DSSC）中，作为π共轭桥连的不同吸附构型（C、M和M）的丙烯醛在镍掺杂氧化锌（A-NiZnO）纳米团簇上的功能化，并与锚定基团[6,6]-苯基-C-丁酸甲酯（PCBM）进行了比较。通过丙烯醛的三个官能团，即羰基（C）、甲基（M）和亚甲基（M），探索了NiZnO与丙烯醛之间的相互作用。从能隙（E）、全局反应性描述符、分子几何结构、吸附能、态密度、穆利肯原子电荷、分子静电势以及每个吸附位点的紫外可见光谱等方面，详尽研究了丙烯醛与NiZnO之间相互作用的本质。前沿分子轨道分析研究表明，所有染料都能从A-NiZnO的最低未占分子轨道向PCBM的最高已占分子轨道提供合适的电子注入。吸附过程显著提高了A-NiZnO的入射光子到电流的转换效率。密度泛函理论计算的结果表明，与其他位点相比，A-NiZnO材料的C位点具有更低的化学硬度和能隙（E），以及更高的电子接受能力和光捕获效率。
