摘要
为了揭示三苯胺分子为敏化剂的染料敏化太阳能电池(DSSCs)的物理机制,采用含时密度泛函理论(TDDFT)方法计算了三苯胺染料分子1、2、3的紫外-可见吸收光谱和能级结构。结果表明,在电子给体和电子受体不变的情况下,改变π桥结构将明显改变染料的光谱性质。分子3的紫外-可见吸收光谱比分子1、2的吸收光谱有明显的红移。分子2、3的摩尔吸光系数也明显高于分子1的摩尔吸光系数,因此具有更高的捕获太阳光的能力。计算结果还表明,有机染料的合成需要综合考虑染料的吸收光谱特性、染料能级与半导体电极电位及氧化还原电解液电位的匹配及电子注入等内在因素,从而提高DSSCs的能量转化效率。
Time-dependent density functional theory （TDDFT） was used to calculated the UV-Vis absorption spectra and energy level structures of triphenylamine-based dye 1,2,3, aiming at revealing the physical mechanisms of dye-sensitized solar cells （DSSCs） containing 1,2 and 3. For the same donor and acceptor, different re-bridge would determinethe UV-Vis absorption spectrum. Dye 3 shows a significant red shift, compared with dye 1,2. The molar ab- sorption coefficient of dye 2,3 are significantly higher than that of dye 1. Therefore, Dye 2,3 exhibit a higher solar ra- diation photon-harvesting ability than dye 1. The results show that, the absorption spectrum, the match of the energy levels （including the energy levels of dye molecules , semiconductor electrode potential and the energy levels of redox electrolyte） and electron injection are three key factors for design and synthesis of new organic dyes.
出处
《材料导报》
EI
CAS
CSCD
北大核心
2014年第16期139-142,157,共5页
Materials Reports
基金
中国石油大学(北京)基础科研基金(KYJJ2012-06-26)
关键词
密度泛函理论
含时密度泛函理论
三苯胺染料
紫外-可见吸收光谱
能级
density functional theory, time-dependent density functional theory, triphenylamine-based dyes,UV-Vis absorption spectra, energy level
