This work reports on the density functional theory (DFT) and its time-dependent extension (TD-DFT) study of the structural, electronic, and charge transport properties of 2-(5-mercapto-1,3,4-oxadiazol-2-yl) phenol (MODP) and some of its transition M²⁺ complexes (M = Fe, Co, Cu, Ni, Zn, Pd, Pt). Reorganization energy, integral charge transfer, mobility, open circuit voltage, and electronic properties of these compounds have been calculated by employing the global hybrid functional PBE0 in conjunction with the Karlsruhe basis set def2-TZVP. Results show that MODP and its transition metal complexes are good electron donors for organic solar cells (OSC) owing to their relatively higher HOMO and LUMO energies compared to the prototypical (6, 6)-phenyl-C61-butyric acid methyl ester (PCBM). Energy gaps ranging between 2.502 and 4.455 eV, energy driving forces (∆EL-L) ranging between 2.08 and 2.44 eV, and large open circuit voltages () ranging from 1.12 to 2.05 eV were obtained. The results also revealed that MODP and its Pd(II) and Pt(II) complexes could serve as ambipolar charge transport materials owing to their very small reorganization energies, integral charge transfers, high rate charge transfers, and mobilities. All studied molecules showed OSC donor and hole/electron transport characteristics required by organic light-emitting diodes (OLEDs). Based on these results, new ways for designing charge transport materials for OLEDs as well as donor materials in OSCs are proposed.

中文翻译：

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基于 2-(5-Mercapto-1,3,4-Oxadiazol-2-yl) 苯酚的新材料的结构、电子和电荷传输特性用于有机太阳能电池和发光二极管的 DFT 和 TD-DFT

这项工作报告了密度泛函理论 (DFT) 及其对 2-(5-mercapto-1,3,4-oxadiazol-2 的结构、电子和电荷传输特性的时间依赖性扩展 (TD-DFT) 研究-yl) 苯酚 (MODP) 及其部分过渡 M ²⁺配合物（M = Fe、Co、Cu、Ni、Zn、Pd、Pt）。这些化合物的重组能、积分电荷转移、迁移率、开路电压和电子特性已通过使用全局混合泛函 PBE0 和卡尔斯鲁厄基组 def2-TZVP 进行计算。结果表明，与原型 (6, 6)-苯基-C61-丁酸甲酯 (PCBM) 相比，MODP 及其过渡金属配合物是有机太阳能电池 (OSC) 的良好电子供体，因为它们的 HOMO 和 LUMO 能量相对较高. 能隙介于 2.502 和 4.455 eV 之间，能量驱动力 (ΔEL-L) 介于 2.08 和 2.44 eV 之间，开路电压大 ( )获得了从 1.12 到 2.05 eV 的范围。结果还表明，MODP 及其 Pd(II) 和 Pt(II) 配合物可以作为双极性电荷传输材料，因为它们具有非常小的重组能、整体电荷转移、高速率电荷转移和迁移率。所有研究的分子都显示出有机发光二极管 (OLED) 所需的 OSC 供体和空穴/电子传输特性。基于这些结果，提出了设计用于 OLED 的电荷传输材料以及 OSC 中的供体材料的新方法。