Optoelectronic advances: Tunable perovskite materials prompt next-gen light sources

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Example of how different organic spacers within the perovskite structure could emit different colored light.

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Los Alamos researchers collaborated with scientists at the University of Illinois at Urbana-Champaign, Rice University, and University Rennes to advance a particular type of material—2D layered hybrid metal–halide organic perovskite (LHOP). LHOPs are popular optoelectronic materials, relevant for highly efficient solar cells, tuned light-emitting diodes, and the burgeoning field of spintronics.

These researchers paired LHOPs with various organic spacers between the perovskite layers in order to predict and control material properties. This advancement is key for next-generation light sources.

Spacer choice influences key material properties

The researchers deciphered 10 different organic spacers to pair with perovskite layers for desirable properties. These 10 choices were determined via first-principles simulations to calculate singlet excitation, triplet excitation, and the energy gap between the highest occupied and lowest unoccupied molecular orbitals (HOMO–LUMO gap).

The spacer choice heavily influences electronic and optical properties of the LHOP, and these calculations allowed the researchers to quickly parse through spacer choices. Their Density Functional Theory simulation approach was far faster than experimental methods at identifying ideal material combinations.

In particular, the 10 spacers paired with perovskites of specific halide composition will enable triplet light emission across the visible energy range and offer potential solutions for tuned light emission applications. This is an enhancement that will prompt the invention of next-generation, wavelength-tuned, highly efficient light sources.

Funding and mission

The work was supported by a Laboratory Directed Research and Development (LDRD) grant. This work was conducted, in part, at the Center for Nonlinear Studies and the Center for Integrated Nanotechnologies, U.S. Department of Energy (DOE), Office of Basic Energy Sciences user facility at LANL. Resources were provided by the LANL Institutional Computing (IC) Program. The research supports the Laboratory’s Energy Security mission area and the Materials for the Future capability pillar.

Reference: J. Leveillee (U. of Illinois at Urbana-Champaign), C. Katan (U. Rennes, France), J. Even (U. Rennes, France), D. Ghosh (T-1), W. Nie (MPA-11), A.D. Mohite (Rice University), S. Tretiak (T-1), A. Schleife (U. of Illinois at Urbana-Champaign), A. J. Neukirch (T-1). “Tuning electronic structure in layered hybrid perovskites with organic spacer substitution.” Nano Lett. 19(12), 8732–8740 (2019). https://doi.org/10.1021/acs.nanolett.9b03427

Technical contact: Dibyajyoti Ghosh

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