Siddique Sabir Ali, Arshad Muhammad, Naveed Sabiha, Mehboob Muhammad Yasir, Adnan Muhammad, Hussain Riaz, Ali Babar, Siddique Muhammad Bilal Ahmed, Liu Xin
Center for Organic Chemistry, School of Chemistry, University of the Punjab Lahore-54590 Pakistan.
Institute of Chemistry, The Islamia University of Bahawalpur, Baghdad-ul-Jadeed Campus Bahawalpur-63100 Pakistan
RSC Adv. 2021 Aug 12;11(44):27570-27582. doi: 10.1039/d1ra04529f. eCollection 2021 Aug 9.
The growing energy demand speed up the designing of competent photovoltaic materials. Herein, five zinc phthalocyanine-based donor materials T1-T5 are designed by substituting various groups (isopropoxy, cyano, fluoro, methoxycarbonyl, and dicyanomethyl) around zinc phthalocyanine. B3LYP/6-31G (d,p) level density functional theory (DFT) was used to investigate the optoelectronic properties of five zinc phthalocyanine-based dyes T1-T5 for dye-sensitized solar cells. The designed molecule T1 shows maximum absorption wavelength ( ) in the absorption spectrum at 708.89 and 751.88 nm both in gaseous state and in THF (tetrahydrofuran) solvent. The value of T1 (1.86 eV) is less than reference R, indicating a greater charge transfer rate for T1 among the molecules. The values of open-circuit voltages achieved with acceptor polymer PCBM are higher than R except for T1 and are 0.69 V, 1.95 V, 1.20 V, 1.44 V, and 1.84 V for T1, T2, T3, T4, and T5, respectively. The lower the reorganization energy, the higher the charge transfer for T1 due to its lower hole mobility (0.06297 eV) than R. Thus, the designed T1-T5 molecules are expected to exhibit superior performance in dye-sensitized solar cells.
不断增长的能源需求加速了高性能光伏材料的设计。在此，通过在酞菁锌周围取代各种基团（异丙氧基、氰基、氟、甲氧基羰基和二氰基甲基）设计了五种基于酞菁锌的供体材料T1-T5。采用B3LYP/6-31G(d,p)水平的密度泛函理论(DFT)研究了五种基于酞菁锌的染料T1-T5用于染料敏化太阳能电池的光电性质。设计的分子T1在气态和四氢呋喃(THF)溶剂中的吸收光谱中，最大吸收波长(λmax)分别为708.89和751.88 nm。T1的ΔE值(1.86 eV)小于参比物R，表明T1在分子间具有更高的电荷转移速率。除T1外，用受体聚合物PCBM获得的开路电压值均高于R，T1、T2、T3、T4和T5的开路电压值分别为0.69 V、1.95 V、1.20 V、1.44 V和1.84 V。由于T1的空穴迁移率(0.06297 eV)低于R，其重组能越低，电荷转移越高。因此，预期设计的T1-T5分子在染料敏化太阳能电池中表现出优异的性能。
