Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics

Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas; Conings, Bert; Babayigit, Aslihan; Boyen, Hans -Gerd; Toney, Michael F.; McGehee, Michael D.

doi:10.1021/jacs.7b04981

Title: Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics

Journal Article · Thu Jul 13 00:00:00 EDT 2017 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/jacs.7b04981· OSTI ID:1390619

^[1]; Gold-Parker, Aryeh ^[2]; Leijtens, Tomas ^[1];

^[3]; Babayigit, Aslihan ^[3]; Boyen, Hans -Gerd ^[3];

^[4];

^[1]

Stanford Univ., Stanford, CA (United States)
Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
Hasselt Univ., Diepenbeek (Belgium)
SLAC National Accelerator Lab., Menlo Park, CA (United States)

Tin and lead iodide perovskite semiconductors of the composition AMX₃, where M is a metal and X is a halide, are leading candidates for high efficiency low cost tandem photovoltaics, in part because they have band gaps that can be tuned over a wide range by compositional substitution. We experimentally identify two competing mechanisms through which the A-site cation influences the band gap of 3D metal halide perovskites. Using a smaller A-site cation can distort the perovskite lattice in two distinct ways: by tilting the MX₆ octahedra or by simply contracting the lattice isotropically. The former effect tends to raise the band gap, while the latter tends to decrease it. Lead iodide perovskites show an increase in band gap upon partial substitution of the larger formamidinium with the smaller cesium, due to octahedral tilting. Perovskites based on tin, which is slightly smaller than lead, show the opposite trend: they show no octahedral tilting upon Cs-substitution but only a contraction of the lattice, leading to progressive reduction of the band gap. We outline a strategy to systematically tune the band gap and valence and conduction band positions of metal halide perovskites through control of the cation composition. Using this strategy, we demonstrate solar cells that harvest light in the infrared up to 1040 nm, reaching a stabilized power conversion efficiency of 17.8%, showing promise for improvements of the bottom cell of all-perovskite tandem solar cells. In conclusion, the mechanisms of cation-based band gap tuning we describe are broadly applicable to 3D metal halide perovskites and will be useful in further development of perovskite semiconductors for optoelectronic applications.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515; DGE-1147470; 659225

OSTI ID:: 1390619

Journal Information:: Journal of the American Chemical Society, Vol. 139, Issue 32; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 485 works

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Temperature-dependent studies of exciton binding energy and phase-transition suppression in (Cs,FA,MA)Pb(I,Br)$_{3}$ perovskites Ruf, Fabian; Aygüler, Meltem F.; Giesbrecht, Nadja American Institute of Physics (AIP) https://doi.org/10.5445/ir/1000093765	text	January 2019
Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs ₂ SnX ₆ Vacancy Ordered Double Perovskites Karim, Maham M. S.; Ganose, Alex M.; Pieters, Laura Chemistry of Materials, Vol. 31, Issue 22 https://doi.org/10.1021/acs.chemmater.9b03267	journal	November 2019
Microsecond Carrier Lifetimes, Controlled p-Doping, and Enhanced Air Stability in Low-Bandgap Metal Halide Perovskites Bowman, Alan R.; Klug, Matthew T.; Doherty, Tiarnan A. S. ACS Energy Letters, Vol. 4, Issue 9 https://doi.org/10.1021/acsenergylett.9b01446	journal	August 2019

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