Fang Hong, Jena Puru
Department of Physics, Virginia Commonwealth University , 701 West Grace Street, Richmond, Virginia 23284, United States.
J Phys Chem Lett. 2016 Apr 21;7(8):1596-603. doi: 10.1021/acs.jpclett.6b00435. Epub 2016 Apr 14.
We show that the electronic properties, including the band gap, the gap deformation potential, and the exciton binding energy as well as the chemical stability of organic-inorganic hybrid perovskites can be traced back to their corresponding molecular motifs. This understanding allows one to quickly estimate the properties of the bulk semiconductors from their corresponding molecular building blocks. New hybrid perovskite admixtures are proposed by replacing halogens with superhalogens having compatible ionic radii. The mechanism of the boron-hydride based hybrid perovskite reacting with water is investigated by using a cluster model.
我们表明，有机-无机杂化钙钛矿的电子性质，包括带隙、能隙形变势、激子结合能以及化学稳定性，都可以追溯到它们相应的分子基序。这种认识使人们能够从相应的分子构建块快速估计体半导体的性质。通过用具有兼容离子半径的超卤素取代卤素，提出了新的杂化钙钛矿混合物。利用簇模型研究了硼氢化物基杂化钙钛矿与水反应的机理。
