一维有机-无机碘化铅中的空间电子-空穴分离

Savory Christopher N, Palgrave Robert G, Bronstein Hugo, Scanlon David O

University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, UK.

University College London, Department of Chemistry, London WC1H 0AJ, UK.

Sci Rep. 2016 Feb 9;6:20626. doi: 10.1038/srep20626.

The increasing efficiency of the inorganic-organic hybrid halides has revolutionised photovoltaic research. Despite this rapid progress, the significant issues of poor stability and toxicity have yet to be suitably overcome. In this article, we use Density Functional Theory to examine (Pb2I6) · (H2DPNDI) · (H2O) · (NMP), an alternative lead-based hybrid inorganic-organic solar absorber based on a photoactive organic cation. Our results demonstrate that optical properties suitable for photovoltaic applications, in addition to spatial electron-hole separation, are possible but efficient charge transport may be a limiting factor.

无机-有机杂化卤化物效率的不断提高彻底改变了光伏研究。尽管取得了这一迅速进展，但稳定性差和毒性等重大问题尚未得到妥善解决。在本文中，我们使用密度泛函理论研究了(Pb2I6)·(H2DPNDI)·(H2O)·(NMP)，这是一种基于光活性有机阳离子的替代铅基杂化无机-有机太阳能吸收剂。我们的结果表明，除了空间电子-空穴分离外，适合光伏应用的光学性质是可能的，但有效的电荷传输可能是一个限制因素。