Semiconducting Monolayer Materials as a Tunable Platform for Excitonic Solar Cells
Semiconducting Monolayer Materials as a Tunable Platform for Excitonic Solar Cells
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DOI：
10.1021/nn303815z
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发表时间：
2012-11-01
期刊：
影响因子：
17.1
通讯作者：
Grossman, Jeffrey C.
中科院分区：
文献类型：
--
作者：
Bernardi, Marco;Palummo, Maurizia;Grossman, Jeffrey C.
最近出现的具有可调谐光学性质和高载流子迁移率的二维单分子膜材料为高效、超薄的激子太阳能电池提供了新的机会，以替代基于共轭聚合物和小分子供体的太阳能电池。利用第一性原理密度泛函理论和多体计算，我们证明了六方氮化硼和石墨烯(CBN)与常用的受主材料如PCBM富勒烯或半导体碳纳米管相结合可以提供具有可调吸收带隙、施主-受主界面能带排列和功率转换效率的激子太阳能电池，以及新颖的器件结构。对于CBN-PCBM器件，根据CBN单层结构的不同，我们预测功率转换效率极限在10%-20%范围内。我们的结果证明了将单层材料用于可调谐、高效的超薄太阳能电池的可能性，在这种电池中，未被探索的激子和载流子传输机制正在发挥作用。
The recent advent of two-dimensional monolayer materials with tunable optical properties and high carrier mobility offers renewed opportunities for efficient, ultrathin excitonic solar cells alternative to those based on conjugated polymer and small molecule donors. Using first-principles density functional theory and many-body calculations, we demonstrate that monolayers of hexagonal BN and graphene (CBN) combined with commonly used acceptors such as PCBM fullerene or semiconducting carbon nanotubes can provide excitonic solar cells with tunable absorber gap, donor-acceptor interface band alignment, and power conversion efficiency, as well as novel device architectures. For the case of CBN-PCBM devices, we predict power conversion efficiency limits in the 10-20% range depending on the CBN monolayer structure. Our results demonstrate the possibility of using monolayer materials in tunable, efficient, ultrathin solar cells in which unexplored exciton and carrier transport regimes are at play.