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化半导体的结构确定,特征和计算研究基于甲酸二氧化和氨酸

María Elena Sánchez Vergara¹, Emilio I Sandoval Plata¹, Ricardo Ballinas Indili²

¹Facultad de Ingeniería, Universidad Anáhuac México, Avenida Universidad Anáhuac 46, Col. Lomas Anáhuac, Huixquilucan, 52786, Estado de México, Mexico.

|February 15, 2024

概括

这项研究将化学合甲二氧化 (SiPc(OH) 2) 与二--酸 (DAc) 进行合,以创建新的有机半导体. 化膜表现出受到光影响的双极电行为,MeODAc在自然光下表现出更高的导电性.

科学领域:

材料科学材料科学材料科学
有机电子有机电子
计算化学的计算化学

背景情况:

甲二氧化 (SiPc(OH) 2) 是一个关键的有机半导体.
化学兴奋剂对于调整半导体性能至关重要.
替代的二甲-二-酸 (DAc) 提供了新的兴奋剂策略的潜力.

研究的目的:

通过使用DAc衍生物与电子提取 (BrDAc) 和电子捐赠 (MeODAc) 替代剂来研究SiPc(OH) 2的化学兴奋剂.
通过理论计算,阐明SiPc(OH) 2和DAc兴奋剂之间的结构和电子相互作用.
描述所产生的薄膜的光学和电气特性.

主要方法:

密度函数理论 (DFT) 计算使用高斯16进行几何优化,HOMO/LUMO能量确定和能量差距分析.
化SiPc(OH) 的薄膜沉积2.2.
使用红外光谱学,原子力显微镜 (AFM),UV-Vis光谱学和电气测量进行表征.
分析光学参数,包括带隙和Urbach能量.

主要成果:

理论计算揭示了两个不同的桥构成,影响分子几何学和电子结构.
薄膜表现出双极电行为,对照明条件敏感.
在自然光下,SiPc(OH) 2-MeODAc膜显示最大电流为5.68 × 10−5 A.
在白光照明下,SiPc(OH) 2-BrDAc膜达到最大电流9.21 × 10−9 A.

结论:

用DAc衍生物对SiPc(OH) 2进行化学注,有效地改变了其电子和光学特性.
在DAc上的替代品的性质影响了键和由此产生的半导体性能.
观察到的双极性行为和光敏感性为光电子应用开辟了新的可能性.

关键词:

DFT计算的计算方法氨酸 (Dienynoic acid) 是一种氨酸.光电子表征的光电子表征半导体薄膜是一种半导体薄膜.甲基二氧化二氧化.

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