Perovskites & Ferroelectrics

Halide Perovskite Photovoltaics

Inorganic ABX3 halide perovskites such as CsPbI3 and CsSnI3, whose defect-tolerant band structures took photovoltaic efficiencies past 26% in a decade. Phase stability and lead-free substitution dominate current research.

At a glance

Class Statistics

Compounds Tracked
16,271
Multi-Source DFT
0
With Synthesis Routes
15
Avg. Agreement
0.97 / 1.00
Overview

What are Halide Perovskite Photovoltaics?

Halide perovskites represent a transformative class of semiconducting materials defined by their characteristic ABX3 crystal structure, where A is typically a monovalent cation, B is a divalent metal cation, and X is a halide anion. While organic-inorganic hybrid perovskites initially dominated the field, purely inorganic variants like CsPbI3 and CsSnI3 have garnered significant attention due to their superior thermal stability and robust optoelectronic properties. These materials are celebrated for their exceptional defect tolerance, which allows them to maintain high charge-carrier lifetimes and diffusion lengths despite the presence of structural imperfections. This unique combination of properties enables efficient light absorption and charge transport, leading to a meteoric rise in power conversion efficiencies that rival traditional silicon-based technologies. The rapid development of these materials has been driven by their versatile solution-processability, which offers the potential for low-cost, large-scale manufacturing through techniques like spin-coating or roll-to-roll printing. However, the field faces ongoing challenges, particularly regarding the long-term environmental stability of the perovskite lattice and the toxicity concerns associated with lead-based compositions. Current research is heavily focused on developing lead-free alternatives, such as tin-based perovskites, and engineering compositional strategies to stabilize the photoactive phases against moisture and heat. As a cornerstone of next-generation photovoltaics, halide perovskites are pivotal to the future of sustainable energy, offering a pathway toward lightweight, flexible, and high-efficiency solar cells that can be integrated into diverse applications ranging from building-integrated photovoltaics to portable electronics.

Members

Top Halide Perovskite Photovoltaics

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
CsPbBr31.75–3.00 eV0.0000On hull (stable)—3
Br3CsPb1.78–2.88 eV0.0000On hull (stable)—3
Cl5KPb23.38–3.61 eV0.0164Near hull (likely stable)—2
Ag4I5Rb1.14–1.70 eV0.0363Metastable—2
CsSnI30.51–2.25 eV0.0000Stable10
KPb2Cl53.74–3.83 eV0.0000On hull (stable)—2
CsF3Sn3.10–4.17 eV0.0000On hull (stable)—0
RbPbF30.85–4.47 eV0.0000Stable10
BiCaK0.83 eV0.0000On hull (stable)—0
CsI3Pb1.48–2.52 eV0.0000On hull (stable)—0
Bi4CsTe60.36–0.63 eV0.0000On hull (stable)—0
K2SnTe30.83–1.17 eV0.0000Stable10
CdK2Pb0.16 eV0.0000On hull (stable)—0
GeRbSe4Sm1.60–1.75 eV0.0000On hull (stable)—0
K2SnBr60.93–1.86 eV0.0000Stable10
RbPbCl32.09–3.65 eV0.0000Stable10
KSnSb0.31–0.41 eV0.0000Stable10
Rb3BiF64.47–4.71 eV0.0021Stable10
K2AgF40.61–0.96 eV0.0085Stable10
KBiF43.38–5.17 eV0.0000Stable10
KBiF62.53–2.72 eV0.0000Stable10
RbBiF43.01–4.46 eV0.0140Stable10
CsI3Sn0.45–2.06 eV0.0000On hull (stable)—0
KMgBi0.27–0.66 eV0.0000Stable10
Br3Cs1Pb11.75 eV—Not assessed—3
Cs2SnI60.21–0.32 eV0.0000Stable10
KSnSe21.36 eV0.0348Metastable10
K2SnSe31.55–1.71 eV0.0000Stable10
Rb2PbCl60.90–1.35 eV0.0000Stable10
RbBiF62.52–2.89 eV0.0000Stable10
F3RbSn3.39–4.02 eV0.0000On hull (stable)—0
K4Sn3Se81.38–1.57 eV0.0000Stable10
K8SnSb40.23–0.39 eV0.0000Stable10
KAgF41.67–1.74 eV0.0000Stable10
KSn2Br52.35–2.53 eV0.0000Stable10
Rb2SnTe50.43–0.58 eV0.0000Stable10
Ge2K2Se51.80 eV0.0000On hull (stable)—0
InKSe4Sn1.37 eV0.0000On hull (stable)—0
K2SnTe50.44–0.64 eV0.0000Stable10
Rb2AgAuBr60.36–0.61 eV0.0000Stable10
Ag2CsI32.28 eV0.0016Near hull (likely stable)—1
AgAsK21.07 eV0.0000On hull (stable)—0
AgCl3Rb22.97 eV0.0000On hull (stable)—0
As2CdGeK0.69 eV0.0000On hull (stable)—0
As2CdGeRb0.74 eV0.0000On hull (stable)—0
As2Cs2Se9Sn0.77 eV0.0091Near hull (likely stable)—0
As3K5Sn0.54 eV0.0000On hull (stable)—0
As5K8NbPb1.20 eV0.0000On hull (stable)—0
Bi3CsSe51.00 eV0.0000On hull (stable)—0
Bi7Cs3Se120.61 eV0.0036Near hull (likely stable)—0
Reference

Frequently Asked Questions

How many halide perovskite photovoltaics are in the database?

16,271 halide perovskite photovoltaics are tracked, of which 0 have multi-source DFT validation and 15 have documented synthesis routes.

More questions
What is the most data-rich halide perovskite photovoltaic?
CsPbBr3 is the most thoroughly characterized, with 21 reported structures.
Which halide perovskite photovoltaic has the widest band gap?
Among the top compounds, KBiF4 has the widest reported DFT band gap (5.17 eV).
What makes the ABX3 structure so effective for solar energy?
The ABX3 crystal structure allows for a highly tunable bandgap and excellent charge-carrier transport properties, which are essential for converting sunlight into electricity with minimal energy loss.
Why is there a push to develop lead-free halide perovskites?
While lead-based perovskites currently exhibit the highest efficiencies, researchers are investigating lead-free alternatives like tin to address environmental and regulatory concerns regarding the toxicity of heavy metals.
How do these materials compare to traditional silicon solar cells?
Halide perovskites offer the advantage of being solution-processable and potentially cheaper to manufacture, whereas silicon is a mature, highly stable technology that currently dominates the global market.
What is the primary challenge for the commercialization of perovskite photovoltaics?
The main hurdle remains long-term stability, as these materials can be sensitive to environmental factors like moisture, oxygen, and heat, which can degrade the crystal structure over time.
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