Design of solar cell materials via soft X-ray spectroscopy

This overview illustrates how spectroscopy with soft X-rays can assist the development of new materials and new designs for solar cells. The starting point is the general layout of a solar cell, which consists of a light absorber sandwiched between an electron donor and an electron acceptor. There are four relevant energy levels that can be measured with a combination of X-ray absorption spectroscopy and photoelectron spectroscopy, as illustrated for an organic dye as absorber attached to a p-doped diamond film as donor. Systematic measurements of organometallic dyes (phthalocyanines and porphyrins) as a function of the metal atom are presented for the metal 2p and N 1s absorption edges. In combination with density functional theory one can discern trends that are useful for tailoring absorber molecules. A customized porphyrin molecule is investigated that combines an absorber with a donor and a linker to an oxide acceptor. The bridge to device fabrication is crossed by correlating spectroscopic features with the photocurrent in hematite photoanodes for water splitting. For speeding up the development of new materials and designs of solar cells a feedback loop between spectroscopy, theory, synthesis and device fabrication is envisioned. © 2012 Elsevier B.V.This work was supported by the NSF with the awards CHE-1026245, DMR-1121288 (MRSEC), and DMR-0537588 (SRC), by the DOE under the contracts DE-SC0006931, DE-AC02-05CH11231 (ALS), and DE-FG02-01ER45917 (end station), by the Spanish Ministerio de Economia y Competitividad (MAT2010-21156-C03-01, C03-03, and PIB2010US-00652), and by the Basque Government (IT-257-07). RER and RJH acknowledge support from the NSF with grants CHE-0613010 and CHE-0911543.Peer Reviewe