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Optical spectrum of bottom-up graphene nanoribbons: towards efficient atom-thick excitonic solar cells

机译:自下而上的石墨烯纳米带的光谱:朝着有效的原子厚激子太阳能电池发展

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摘要

Recently, atomically well-defined cove-shaped graphene nanoribbons have been obtained using bottom-up synthesis. These nanoribbons have an optical gap in the visible range of the spectrum which make them candidates for donor materials in photovoltaic devices. From the atomistic point of view, their electronic and optical properties are not clearly understood. Therefore, in this work we carry out ab-initio density functional theory calculations combine with many-body perturbation formalism to study their electronic and optical properties. Through the comparison with experimental measurements, we show that an accurate description of the nanoribbon's optical properties requires the inclusion of electron-hole correlation effects. The energy, binding energy and the corresponding excitonic transitions involved are analyzed. We found that in contrast to zigzag graphene nanoribbons, the excitonic peaks in the absorption spectrum are a consequence of a group of transitions involving the first and second conduction and valence bands. Finally, we estimate some relevant optical properties that strengthen the potential of these nanoribbons for acting as a donor materials in photovoltaic.
机译:最近,使用自下而上的合成方法已经获得了原子上定义良好的凹形石墨烯纳米带。这些纳米带在光谱的可见范围内具有光学间隙,这使其成为光伏器件中供体材料的候选者。从原子论的观点来看,它们的电子和光学性质尚不清楚。因此,在这项工作中,我们进行了从头算密度函数理论的计算,并结合了多体摄动形式主义,以研究其电子和光学性质。通过与实验测量值的比较,我们显示出对纳米带光学特性的准确描述需要包括电子-空穴相关效应。分析了能量,结合能和相应的激子跃迁。我们发现与之字形石墨烯纳米带相反,吸收光谱中的激子峰是一组涉及第一和第二导带和价带的跃迁的结果。最后,我们估计了一些相关的光学特性,这些特性增强了这些纳米带在光伏中用作施主材料的潜力。

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