We will discuss some progress in predicting materials for solar energy conversion, using ab initio calculations, in particular we will focus on heterogeneous interfaces between photo-electrodes and water (1) and within nano-composites (2). We will also address the problem of building much needed tighter connections between computational and laboratory experiments. We will present results obtained within Density Functional and Many Body Perturbation theory, using newly developed algorithms that allow one to tackle systems with thousands of electrons (3). (1) Pham, T.A., Zhang, C., Schwegker, E.S., and Galli, G., Phys. Rev. B, 89, 060202-R (2014): Pham, T.A., Lee, D., Schwegler, E.S. and Galli, G. 2014 (under review). Wippermann, S., Voros, M., Gali, A., Gygi, F., Zimanyi, G. and Galli, G., Phys. Rev. Lett. 112, 068103 (2014); He Y., and Galli, G. Chem. Mat. 26, 5394 (2014); He, Y., Fan, S., Kauzlarich, S., and Galli, G., En.Env.Sci. 7, 2386 (2014). Ping, Y, Rocca, D. and Galli, G. Chem.Rev.Soc.42, 2437 (2013).

Predicting materials for solar energy conversion ab initio spectroscopy of heterogeneous interfaces

249th National Meeting (2015)

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