Universität zu Köln

Tao, Shuxia, Schmidt, Ines, Brocks, Geert, Jiang, Junke ORCID: 0000-0003-2962-766X, Tranca, Ionut, Meerholz, Klaus ORCID: 0000-0001-7450-4672 and Olthof, Selina (2019). Absolute energy level positions in tin-and lead-based halide perovskites. Nat. Commun., 10. LONDON: NATURE PUBLISHING GROUP. ISSN 2041-1723

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Abstract

Metal halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports on changes in absorption or photoluminescence show rather good agreement for different compounds, the physical origins of these changes, namely the variations in valence and conduction band positions, are not well characterized. Here, we determine ionization energy and electron affinity values of all primary tin- and lead-based perovskites using photoelectron spectroscopy data, supported by first-principles calculations and a tight-binding analysis. We demonstrate energy level variations are primarily determined by the relative positions of the atomic energy levels of metal cations and halide anions and secondarily influenced by the cation-anion interaction strength. These results mark a significant step towards understanding the electronic structure of this material class and provides the basis for rational design rules regarding the energetics in perovskite optoelectronics.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Tao, Shuxia UNSPECIFIED UNSPECIFIED UNSPECIFIED Schmidt, Ines UNSPECIFIED UNSPECIFIED UNSPECIFIED Brocks, Geert UNSPECIFIED UNSPECIFIED UNSPECIFIED Jiang, Junke UNSPECIFIED orcid.org/0000-0003-2962-766X UNSPECIFIED Tranca, Ionut UNSPECIFIED UNSPECIFIED UNSPECIFIED Meerholz, Klaus UNSPECIFIED orcid.org/0000-0001-7450-4672 UNSPECIFIED Olthof, Selina UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-137864
DOI:	10.1038/s41467-019-10468-7
Journal or Publication Title:	Nat. Commun.
Volume:	10
Date:	2019
Publisher:	NATURE PUBLISHING GROUP
Place of Publication:	LONDON
ISSN:	2041-1723
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Physical Chemistry
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language PLANE-WAVE; ELECTRONIC-STRUCTURE; PHASE-TRANSITIONS; EFFICIENT; STOICHIOMETRY; CH3NH3PBBR3; MANAGEMENT; DESIGN; COHP Multiple languages Multidisciplinary Sciences Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/13786