在初始研究中,研究了化染色体功能化丝二氧化的发射电荷转移状态
Shaohui Zheng1, Heidi Phillips, Eitan Geva
1Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, USA.
Journal of the American Chemical Society
|April 18, 2012
概括
研究人员研究了用于太阳能电池的silsesquioxanes中的电荷转移状态. 发射状态被确定为连接体对连接体的电荷转移,这对于理解它们的光伏潜力至关重要.
科学领域:
- * 材料科学 材料科学
- * 计算化学 计算机化学
- * 太阳能光伏发电系统
背景情况:
- *用光活性联结体功能化的silsesquioxanes显示可调节的光学特性.
- * 这些特性使得它们成为光伏材料的有希望的构建模块.
- * 在这些分子中观察到吸收和发射之间的显著红移.
研究的目的:
- * 为了确定功能化丝素中激发电荷转移 (CT) 状态的性质.
- * 为了阐明吸收和发射之间的大红色偏移的起源.
- * 调查溶解效应和计算方法在预测这些属性的作用.
主要方法:
- *最先进的 ab initio 方法.
- * 时间依赖密度函数理论 (TD-DFT) 与贝尔-纽豪泽-利夫希茨范围分离混合 (RSH) 函数.
- * 电荷受约束的DFT和可极化连续模型 (PCM) 对于溶解效应.
主要成果:
- * 发射状态被确定为一个连接器到连接器CT状态,而不是连接器到silsesquioxane.
- *实验观察到的大红移与这一发现是一致的.
- * 溶解效应对于准确预测增强的红移至关重要.
结论:
- * 带对带CT状态负责功能化丝素素中显著的红色偏移.
- * 准确的理论预测需要考虑溶解效应.
- * 距离分离混合 (RSH) 功能对于对这些光伏材料进行可靠的计算研究至关重要.
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