Journal Article

PUBDB-2016-03054

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Design of Two-Photon Molecular Tandem Architectures for Solar Cells by Ab Initio Theory

Ørnsø, K. B. (Corresponding author) ; Garcia-Lastra, J. M. ; De La Torre, G. ; Himpsel, F. J. ; Rubio, A.CFEL*MPG* ; Thygesen, K. S.

2015
RSC Cambridge

This record in other databases:        

Please use a persistent id in citations: doi:10.1039/C4SC03835E  doi:10.3204/PUBDB-2016-03054

Abstract: An extensive database of spectroscopic properties of molecules from ab initio calculations is used to design molecular complexes for use in tandem solar cells that convert two photons into a single electron–hole pair, thereby increasing the output voltage while covering a wider spectral range. Three different architectures are considered: the first two involve a complex consisting of two dye molecules with appropriately matched frontier orbitals, connected by a molecular diode. Optimized combinations of dye molecules are determined by taking advantage of our computational database of the structural and energetic properties of several thousand porphyrin dyes. The third design is a molecular analogy of the intermediate band solar cell, and involves a single dye molecule with strong intersystem crossing to ensure a long lifetime of the intermediate state. Based on the calculated energy levels and molecular orbitals, energy diagrams are presented for the individual steps in the operation of such tandem solar cells. We find that theoretical open circuit voltages of up to 1.8 V can be achieved using these tandem designs. Questions about the practical implementation of prototypical devices, such as the synthesis of the tandem molecules and potential loss mechanisms, are addressed.

---

Contributing Institute(s):

1. Forschungsgruppe für strukturelle Dynamik (MPSD)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)
2. DYNAMO - Dynamical processes in open quantum systems: pushing the frontiers of theoretical spectroscopy (267374) (267374)
3. CRONOS - Time dynamics and ContROl in naNOStructures for magnetic recording and energy applications (280879) (280879)

Experiment(s):

1. No specific instrument

---

Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; IF >= 5 ; JCR ; NCBI Molecular Biology Database ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

---