BTTzR供体分子及其衍生物的光学性质计算
Calculated optical properties of BTTzR donor molecule and its derivatives
摘要：
在这项工作中，我们研究了一种新型分子（BTTzR）及其更广泛的衍生物的光吸收特性，这些衍生物有望成为有机太阳能电池中的电子给体材料。通过采用密度泛函理论，我们观察到在苯并[1，2-b：4，5-b ']二噻吩（BDT-T）的中心苯环上添加两个和三个低聚噻吩链会导致现有峰的红移，有趣的是，会产生新的蓝移特征，这种效应肯定会增加分子在可见光谱范围内的全色性。
英文摘要：
In this work, we study the light absorption properties of a novel molecule (BTTzR) and its more extended derivatives, which hold promise as electron-donor material in organic solar cells. By employing density functional theory, we observe that the addition of two and three oligothiophene chains to the central benzene ring of the benzo[1,2-b:4,5-b']dithiophene (BDT-T) leads to both a red-shift of the existing peaks and, interestingly, to the development of new blue-shifted features, an effect that can certainly increase the panchromaticity of the molecule in the visible spectral range.
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