HYBRID ENERGY · Electronic Structure Modeling of Hybrid Organic-Inorganic Semiconductors

Electronic Structure Modeling of Hybrid Organic-Inorganic Semiconductors

Materials chemistry has traditionally been dominated by organic molecular materials and extended inorganic crystals; however, the discovery of organic-inorganic hybrid frameworks has resulted in an emerging theme at the interface of these two disciplines. This focus of this project was on a special class of hybrid semiconductors, combining elements from both organic and inorganic chemical compounds, which have emerged from pioneering experimental work over the last two decades. Through the application of first-principles electronic structure methods, we have provided insights into the fundamental structural and electronic properties of these systems. The two main results from the project relate to metal organic frameworks based on TiO2 and PbS. We have proposed a mechanism for the observed photochromic behaviour of the Ti based material, where chemical reduction of the system results in a change of colour from white to blue. Such an effect could be exploited in next generation smart windows. For the Pb based compound, we have demonstrated the band gap of the material can be tuned with the dimensionality of the inorganic networks: this provides a mechanism for tailoring the electronic properties for light absorption and emission applications, and could lead to a new type of solar cell architecture. Both studies have been published in high impact journals, and presented at leading conferences in the field. Importantly, this initial two-year fellowship has demonstrated the applicability and predictive nature of computer modelling techniques applied to hybrid solids. Based on this study, the Fellow has been successful in securing the prestigious European Research Council Starting Investigator Grant to lead a team of four people to exploit this understanding towards designing new functional hybrid materials for energy related applications. The Marie Curie Fellowship has been entirely successful in facilitating a European researcher to move from the United States back to Europe, and to initiate their own stream of independent research.

Data: CORDIS, © European Union