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
24,617
Multi-Source DFT
431
With Synthesis Routes
2
Avg. Agreement
0.89 / 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
CsPbBr31.78–2.88 eV0.0000On hull (stable)12
CsF3Sn3.10–4.17 eV0.0000On hull (stable)20
CdK2Pb0.16 eV0.0000On hull (stable)20
BiCaK0.83 eV0.0000On hull (stable)20
Cl12Cs4Sn40.98–2.92 eV0.0000On hull (stable)30
CsSnI30.45–2.06 eV0.0000On hull (stable)20
RbPbF33.04–4.58 eV0.0000On hull (stable)20
Cs4I12Sn40.45–2.06 eV0.0000On hull (stable)20
CsI3Pb1.48–2.52 eV0.0000On hull (stable)10
F3RbSn3.41–4.02 eV0.0000On hull (stable)10
KPb2Cl53.38–3.66 eV0.0000On hull (stable)11
AgAsK21.07 eV0.0000On hull (stable)10
Ge8K8Se201.95 eV0.0000On hull (stable)20
GeRbSe4Sm1.60–1.75 eV0.0000On hull (stable)10
Rb3BiF64.54 eV0.0190Near hull (likely stable)20
Bi7Cs3Se120.61 eV0.0036Near hull (likely stable)10
RbPbCl32.19–3.26 eV0.0000On hull (stable)20
K2SnBr61.18–1.61 eV0.0000On hull (stable)20
KBiF62.63–2.74 eV0.0000On hull (stable)20
K2AgF40.61 eV0.0000On hull (stable)20
K3SnSb30.02–0.40 eV0.0170Near hull (likely stable)20
Ag2F8K40.61 eV0.0000On hull (stable)20
KBi2F73.58–4.68 eV0.0692Metastable20
KBiF43.23–4.19 eV0.0413Metastable20
RbBiF42.88–3.47 eV0.0558Metastable20
Ag1As1K21.07 eV0.0000On hull (stable)10
Cd1K2Pb10.16 eV0.0000On hull (stable)10
Cl12K4Sn22.46–2.68 eV0.0000On hull (stable)20
KSnSe21.17 eV0.0000On hull (stable)20
Bi2F12K22.63–2.74 eV0.0000On hull (stable)20
Br3CsSn0.60–0.97 eV0.0000On hull (stable)20
Cl12Cs8Pb24.29 eV0.0000On hull (stable)20
K4Sn2Te100.54 eV0.0000On hull (stable)20
KSnN1.03 eV0.0717Metastable20
RbBiF31.36 eV0.1544Above hull20
Ag2K4Se8V21.00 eV0.0000On hull (stable)20
AgK2P1.23 eV0.0000On hull (stable)20
As4Ge2K40.84 eV0.0000On hull (stable)20
Bi4Cs4Pd20.45 eV0.0000On hull (stable)20
BiKSe20.81 eV0.0543Metastable20
Cs2SnI60.29 eV0.0000On hull (stable)20
F12Ge2Rb45.81–5.98 eV0.0000On hull (stable)20
I12Rb4Sn42.01 eV0.0000On hull (stable)20
K2SnSe31.65 eV0.0000On hull (stable)20
K4Sn3Se81.50 eV0.0000On hull (stable)20
K8SnSb40.32 eV0.0000On hull (stable)20
KAgF41.46 eV0.0000On hull (stable)20
KMgBi0.39 eV0.0000On hull (stable)20
KSn2Br52.36 eV0.0197Near hull (likely stable)20
KSnSb0.26 eV0.0000On hull (stable)20
Reference

Frequently Asked Questions

How many halide perovskite photovoltaics are in the database?
24,617 halide perovskite photovoltaics are tracked, of which 431 have multi-source DFT validation and 2 have documented synthesis routes.
What is the most data-rich halide perovskite photovoltaic?
CsPbBr3 is the most thoroughly characterized, with 20 reported structures.
Which halide perovskite photovoltaic has the widest band gap?
Among the top compounds, F12Ge2Rb4 has the widest reported DFT band gap (5.98 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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