聚合物/C $_{60}$和聚合物/单壁碳纳米管光伏器件内量子效应的理论研究
Theoretical Insight into the Internal Quantum Efficiencies of Polymer/C$_{60}$ and Polymer/SWNT Photovoltaic Devices
摘要：
有机光伏器件（OPV）的内量子效率（IQE）与每个吸收光子产生的自由载流子的数量及其电导率成比例。然而，IQE和决定它的量，例如，电子-空穴结合，电荷分离，电子-空穴复合和电导率，只能从实验中间接推断。利用密度泛函理论计算了聚合物/富勒烯和聚合物/单壁碳纳米管（SWNT）OPV给体/受体体异质结的单重基态和三重激发态的激发态形成能、电荷转移和零偏压电导。具体而言，我们比较了作为供体的聚噻吩（PT）和聚（3-甲基噻吩-2，5-二基）（P3 MT）和作为受体的具有（6，4）、（6，5）和（10，5）SWNT的C $_{60}$链。我们发现，由于增加的电荷转移和由此产生的改善施主/受主能级排列的导电性大幅增加的激发三重态相对于单重态基态和PT相比，P3 MT。同样，（6，4）单壁碳纳米管，具有更大的单壁碳纳米管的带隙和更大的电导率比富勒烯，提供了最高的电导率的5和9的理论最大值的电子和空穴载流子，分别。这项工作具有重要意义的优化聚合物/单壁碳纳米管体异质结和设计新的OPV体异质结在硅片。
英文摘要：
The internal quantum efficiency (IQE) of an organic photovoltaic device (OPV) is proportional to the number of free charge carriers generated and their conductivity, per absorbed photon. However, both the IQE and the quantities that determine it, for example, electron-hole binding, charge separation, electron-hole recombination, and conductivity, can only be inferred indirectly from experiments. Using density functional theory, we calculate the excited-state formation energy, charge transfer, and zero-bias conductance in the singlet ground state and triplet excited state across polymer/fullerene and polymer/single walled carbon nanotube (SWNT) OPV donor/acceptor bulk heterojunctions. Specifically, we compare polythiophene (PT) and poly(3-methylthiophene-2,5-diyl) (P3MT) as donors and C$_{60}$ chains with (6,4), (6,5), and (10,5) SWNTs as acceptors. We find the conductivity increases substantially for both the excited triplet relative to the singlet ground state and for PT compared with P3MT due to the increased charge transfer and the resulting improvement in donor/acceptor level alignment. Similarly, the (6,4) SWNT, with a larger SWNT band gap and greater conductivity than fullerenes, provides the highest conductivities of 5 and 9\% of the theoretical maximum for electron and hole carriers, respectively. This work has important implications for both the optimization of polymer/SWNT bulk heterojunctions and the design of new OPV bulk heterojunctions in silico.
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