SOLAR CELLS
Stable and uniform self-assembled
organic diradical molecules for
perovskite photovoltaics
Wenping Wu1,2†, Han Gao3†, Lingbo Jia4†, Yuan Li5†,
Dezhong Zhang1*, Hongmei Zhan1, Jianan Xu3, Binhe Li1,
Ziran Geng1, Yanxiang Cheng1, Hui Tong1, Yanxiong Pan1,
Jun Liu1, Yongcai He4, Xixiang Xu4, Zhenguo Li4*, Bo He4*,
Min Zhou3*, Lixiang Wang1*, Chuanjiang Qin1,2*
Abstract:
Organic self-assembled molecules (SAMs), which are widely
used in perovskite solar cells (PSCs), should exhibit enhanced
performance to support the ongoing advancement of
perovskite photovoltaics. We designed diradical SAMs through
a coplanar conjugation of a donor-acceptor strategy to
facilitate hole transport across the SAMs. The diradical SAMs
exhibited high photothermal and electrochemical stability as
well as improved assembly uniformity and large-area solution
processability attributed to molecular steric hindrance design.
We used an advanced scanning electrochemical cell microscopy–
thin-layer cyclic voltammetry technique to accurately
determine the carrier transfer rate, stability, and assembly
properties of the SAMs. ultimately, the efficiencies of the PSCs
exceeded 26.3%, minimodules (10.05 cm2) reached 23.6%, and
perovskite-silicon tandem devices (1 cm2) surpassed 34.2%.
The PSCs maintained >97% after 2000 hours tracking at 45°C
Text:
Perovskite solar cells (PSCs) have achieved power conversion efficien-
cies (PCEs) of >26.5%, approaching those of state-of-the-art crystalline-
silicon solar cells (1–3). Organic hole-selective self-assembled molecules
(SAMs) have contributed to the recent enhancement in the performance
of inverted PSCs (4–10). The further development of perovskite photo-
voltaics requires SAMs to exhibit enhanced hole transport property,
stability, and large-area solution processability (6, 8, 11). However, design-
ing SAMs to meet all of these demands is highly challenging. Presently,
mainstream design methodologies of SAMs—including π-expansion,
conjugated linker-connection, and condensed ring formation—are used to
enhance conjugation and electron delocalization, thus boosting con-
ductivity and stability (5, 12, 13). Nevertheless, augmenting conjugation
frequently results in molecular stacking, which constrains the SAM layer’s
uniformity in large-area solution processing (11, 14). Although the unifor-
mity can be enhanced through co-assembly or solvent engineering (15, 16),
these approaches will increase the complexity of SAM layer fabrication.
The introduction of a stable open-shell diradical has emerged as a
promising alternative strategy (17, 18). Diradicals introduce additional
unpaired electrons, increase the number of charge carriers, and provide
orbitals with more favorable energy levels within the molecules (19, 20),
as well as effectively address inadequate conductivity. Furthermore,
large steric hindrance groups that stabilize the radicals ensure both su-
perior molecular stability and excellent solution processability. Recently,
radical doping has proven effective in enhancing the conductivity of
conventional small-molecule or polymer hole transport layers (21–23).
However, to date SAMs that exhibit diradical characters have been
rarely reported. The design and development of diradical SAMs that
can operate effectively and stably in PSCs, while ensuring large-area
uniform SAM layer formation, continue to be challenging. In addition,
there remains a notable deficiency in characterization methods capable
of precisely assessing the real stability and molecular density of SAMs.
We have successfully designed and synthesized two open-shell di-
radical SAMs based on a coplanar conjugation of donor-acceptor (D-A)
strategy. By incorporating the strong D-A interaction effect and robust
coplanar conjugation, the molecules exhibited highly efficient generation
and stabilization of potent diradicals (19, 20). Through the strategic in-
corporation of additional steric hindrance, the molecules demonstrated
exceptional stability and solution processability. We used advanced scan-
ning electrochemical cell microscopy–thin-layer cyclic voltammetry
(SECCM-TLCV) measurements to precisely determine the improvements
in hole transport properties, stability, and uniformity of diradical mole-
cules in their assembled states. The PSCs fabricated with these SAMs ex-
hibited a champion PCE of 26.3% (4 mm2), and minimodules reached a
PCE of 23.6% (10.04 cm2). The PSCs maintained 97% of the initial effi-
ciency after 2000 hours of maximum power point tracking (MPPT) at
45°C. The diradical SAMs also worked efficiently in silicon-perovskite
tandem devices, resulting in a certified PCE of 34.2% (1 cm2).
Diradical SAMs development and characterization
The generation of diradicals in SAM structures requires strong D-A
interaction and conjugation. We explored a design strategy that in-
volves coplanar D-A cross-conjugation (Fig. 1A). The classical SAM of
MeO-2PACz (considered as a closed-shell molecule ) was chosen for
comparison. We used a planar phenoxazine as a strong electron donor
core and cyanophosphonic acid as both a strong electron acceptor and
an anchor for the SAM. A short π-spacer between these two moieties
maintained planarity. The strong D-A effect facilitates electron trans-
fer, whereas the high conjugation enhances electron delocalization,
promoting the diradical formation (20). The stability of the diradical
was further enhanced through kinetic blocking by an aromatic ring
linked to the N atom of phenoxazine to provide steric hindrance (24, 25).
On the basis of these concepts, two diradical SAMs were developed
(Fig. 1A) and designated RS-1 and RS-2. The incorporation of an
electron-donating methoxy group into RS-2 provided supplementary
protection for the diradical and enhanced the interaction with the
perovskite layer. Both RS-1 and RS-2 exhibited a highly coplanar struc-
ture from the donor to acceptor (fig. S1). The formation of conjugated
structure and large π bond was corroborated by the absorption and
photoluminescence (PL) spectra of molecules (fig. S2). The continuous
conjugation in these molecules facilitated the delocalization of highest
occupied molecular orbital (HOMO) distribution (fig. S3).
We conducted electron spin resonance (ESR) measurements to il-
lustrate the diradical characteristics of various molecules. RS-1 and
RS-2 demonstrated notably high ESR signals (Fig. 1B), which were
initially observed in SAMs, that confirmed formation of a stable di-
radical. The ESR signals displayed dual peaks, suggesting the exis-
tence of the distinct radical species that arose from the intramolecular
single-electron transfer between the D and A moieties. The resulting
intramolecular radical ion pair resonance structure was highly sta-
bilized through several resonance structures and a captodative elec-
tronic effect (26, 27).The ESR signals of RS-1 and RS-2 exhibited a
gradual enhancement with increasing temperature (Fig. 1, C and D),
indicating their stable diradical characteristics. The thermal excitation
promoted the greater presence of an available open-shell triplet state
(28, 29). The MeO-2PACz control exhibited characteristics of a closed-
shell system with a weak ESR signal. By comparing the integral of
ESR intensity (fig. S4), the spin concentration of MeO-2PACz was
nearly three orders of magnitude lower than that of RS-1 and RS-2. The ESR signal of MeO-2PACz may potentially arise from the weak in-
tramolecular interactions and environmental doping effect.
ESR signal of MeO-2PACz may potentially arise from the weak in-
tramolecular interactions and environmental doping effect.
Precise electrochemical characterization of diradical SAMs
The hole transport properties and stability of SAMs are closely re-
lated to their electrochemical properties (30). Typically, conventional
three-electrode cyclic voltammetry (CV) has been used to study redox
processes of SAMs dispersed in solution (13). Our CV results indicated
that the redox processes of these molecules were diffusion-controlled
and exhibited excellent chemical stability (Fig. 2, A and B, and fig. S5).
Although electrochemical parameters (such as redox peak potential,
diffusion coefficient, and HOMO energy level) (table S1) suggested simi-
lar properties among different molecules in solution, this measure-
ment may not accurately reflect the properties of indium tin oxide
(ITO)–SAMs when used as a hole transport layer.
To more precisely evaluate the real characteristics of ITO-SAMs—
such as chemical stability, hole transfer rates, and assembly density and
uniformity—we used the SECCM-TLCV technique to measure the char-
acteristics of assembled molecules (Fig. 2C) (31, 32). The SAM layers
were prepared in a manner identical to our device fabrication, including
spin-coating followed by postwashing. The results revealed that al-
though reversible conversion occurred between assembled molecules and
their oxidation products, the redox peak current gradually decreased
during continuous CV scans (Fig. 2D). Electrochemical simulations (sup-
plementary text, section 2.6) further indicated that this attenuation was
caused by the degradation of oxidation products, resulting in surface
deterioration of the ITO-SAMs, reduced carrier transfer rates, and a de-
crease in the active working area (fig. S6).
In comparison with the SAM of MeO-2PACz, the diradical SAMs of
RS-1 and RS-2 exhibited reduced attenuation. Specifically, after continuous
25-cycle CV measurement, the active sites for MeO-2PACz, RS-1, and RS-2decreased to 21, 67, and 71%, respectively, which indicated improved
stability. By modulating the polarity of the electrolyte solvent and subject-
ing the layers to ultrasonic treatment, the CV attenuation trend of SAMs
remained approximately consistent (figs. S7 and S8), excluding mo-
lecular desorption as the cause. To simulate the performance of ITO-
SAMs under practical conditions, PbI2 was introduced into the electro
nucleophilic attacks on the electrochemically oxidized molecules
(fig. S9). The results (Fig. 2E) demonstrated only slight additional deg-
radation in the diradical SAMs of RS-1 and RS-2, whereas the MeO-
2PACz SAMs exhibited substantial degradation. The active sites for
MeO-2PACz, RS-1, and RS-2 were reduced to 4, 61, and 64%, respectively.
Liquid chromatography–mass spectrometry (LC-MS) revealed iodine-
adducted products (fig. S10), which is consistent with nucleophilic
substitution. By introducing various lead salts for comparative CV
stability studies (fig. S11), the results further confirmed the instability
of MeO-2PACz caused by halide-induced nucleophilic attacks. These
findings highlight the superior stability of our diradical SAMs due to
enhanced charge delocalization that reduced electron deficiency and
steric hindrance that protected active sites.
Furthermore, the SECCM-TLCV measurement, which has high sen-
sitivity and signal-to-noise ratio, facilitates accurate determinations
of carrier transfer rate and molecular assembly density (33, 34). These
parameters are difficult to quantify with other characterization tech-
niques. Computational results showed that the carrier transfer rate
(supplementary text, section 2.7) of diradical SAMs of RS-1 and RS-2
was more than twice that of MeO-2PACz (Fig. 2F). This finding was
consistent with the improved conductivity observed through conduc-
tive atomic force microscopy (c-AFM) (fig. S12). The assembly density
and uniformity (supplementary text, section 2.8) of RS-1 and RS-2 SAMs
were markedly superior (Fig. 2G), suggesting greater potential for
large-area solution processability.
Diradical SAMs with perovskite
We conducted theoretical calculations to investigate the interactions
among SAMs, as illustrated by the models shown in fig. S13. The
calculated dimerization energy (Fig. 3A) of RS-1 and RS-2 was much
higher than that of MeO-2PACz. The steric hindrance introduced in
RS-1 and RS-2 reduced intermolecular stacking, improving the solu-
bility and solution processability of SAMs (fig. S14). The anchor-
ing and stacking characteristics of SAM layers were investigated by
using surface contact angle measurements (fig. S15) and x-ray photo-
electron spectroscopy (XPS) analysis (fig. S16). The results confirmed
that RS-1 and RS-2 formed SAM layers predominantly composed of
covalently anchored molecules, whereas MeO-2PACz formed a hybrid
structure that combined anchored and stacked components (fig. S17).
This fundamental difference elucidated the superior improved as-
sembly density and uniformity of RS-1 and RS-2. By using postultra-
sonication to desorb the stacked molecules, the covalently anchoring
density of MeO-2PACz was much lower than that of RS-1 and RS-2
(fig. S18).
We simulated the binding energy between the top moiety of SAMs
and perovskite (fig. S19). RS-2 could interact with perovskites through
the methoxy group with small steric hindrance, thus contributing to
enhanced binding energy. Both the excellent assembly properties and
the improved affinity with perovskite contributed to the optimal
deposition of perovskite films, as evidenced by the scanning electron
microscope (SEM) images shown in fig. S20. The average grain size
of the perovskite film on RS-2 was relatively larger. All perovskite
films exhibited comparable crystallinity, as demoSUPPLEMENTARY MATERIALS
science.org/doi/10.1126/science.adv4551
Materials and Methods; Supplementary Text; Figs. S1 to S57; Tables S1 to S5;
References (38–64)
Submitted 19 December 2024; accepted 13 May 2025; published online 26 June 2025
10.1126/science.adv4551nstrated by the x-raydiffraction (XRD) patterns in fig. S21, resulting in absorption spectra
that closely overlapped (fig. S22).
The PL emission of perovskite films exhibited variations depend-
ing on the SAM used (Fig. 3B). Perovskite films deposited on RS-2 had
higher PL intensity with an improved PL quantum yield (PLQY) of 10.1%
(fig. S23) because of reduced nonradiative recombination, confirm-
ing the enhanced quality of perovskite film. The excitation intensity–
dependent transient PL (TRPL) measurements were performed on
perovskite films (fig. S24). At a lower intensity of 2.85 mW cm−2, the
decay curves in Fig. 3C were fitted with two exponential decays. The
fast decay was associated with charge extraction, with lifetimes of 32.9,
16.2, and 14.3 ns for the MeO-2PACz, RS-1, and RS-2 samples, respec-
tively, indicating an enhanced hole extraction. The slow decay compo-
nent was primarily associated with defect-mediated recombination.
The decay time of 2.79 μs observed for the RS-2 sample was longer
than that of MeO-2PACz (1.77 μs) and RS-1 (2.30 μs), which is indicative
of suppressed nonradiative recombination pathways. The perovskite
films on bare glass substrates, which lacked charge extraction path-
ways, exhibited exclusively slow-decay dynamics (<1 μs) owing to se-
vere defect-dominated recombination.
In addition, the SAMs will improve the energy levels alignment by
introducing dipoles. The ultraviolet photoelectron spectroscopy (UPS)
analysis (fig. S25) confirmed the surface energy–level distributions
of the ITO-SAMs (Fig. 3D). The enhanced molecular dipole moment
(fig. S26) and assembly density caused ITO–RS-2 to exhibit a larger
surface work function and a deeper valence band energy (EVB) level, so
it was more effective for hole extraction. Consequently, the diradical SAM of RS-2 demonstrated enhanced hole transport property, im-
proved assembly density and uniformity, heightened stability, and
superior deposition of perovskite (Fig. 3E).
Photovoltaics properties
We fabricated and tested PSCs with diradical SAMs. The current density–
voltage (J-V) curves comparison is illustrated in Fig. 4A. Among them,
the champion PSCs (4 mm2) based on RS-2 achieved a PCE of 26.3%,
accompanied by an open-circuit voltage (VOC) of 1.19 V, a short-circuit
current density (JSC) of 25.8 mA cm−2, and a fill factor (FF) of 85.7%,
versus PCEs of PSCs based on MeO-2PACz of 23.5% and RS-1 of 25.5%.
All of these devices demonstrated stable output at their maximum
power point for 15 min (fig. S27).
We compared the reverse- and forward-scanning curves of PSCs
(fig. S28) and outlined in table S2 the comprehensive photovoltaic pa-
rameters of the best performing devices. The performances of multiple
devices are summarized in fig. S29. The JSC of devices was verified by
the incident photon-to-electron conversion efficiency (IPCE) spectra and
integral current density curves (fig. S30). We attributed the enhance-
ments in VOC and FF of RS-2 devices to the improved hole transport and
suppressed nonradiative recombination. The decreased slope of the light
intensity–dependence VOC plot for RS-2 devices (fig. S31) supported a
reduced interfacial nonradiative recombination (35). Furthermore, we
conducted calculations on FF loss (Fig. 4B) and observed an improved
FF caused by reduced nonradiative recombination and charge transport
losses, which aligns well with the SAMs characterization results.
To elucidate the interfacial charge transfer and recombination
processes in PSCs, we measured light intensity–dependent electro-
chemical impedance spectra (EIS) (fig. S32). PSCs based on RS-2
exhibited a higher carrier recombination resistance (Rrec), indicating
suppressed carrier recombination. Simultaneously, both RS-1 and
RS-2 devices exhibited lower series resistance (Rs), suggesting en-
hanced carrier transport. The leakage current of the devices was
suppressed (fig. S33), further confirming reduced carrier recombina-
tion. In addition, the slower decay of photovoltage in the RS-1 and
RS-2 devices obtained from transient photovoltage (TPV) (fig. S34),
along with the faster decay of photocurrent in transient photocurrent
(TPC), further supported the notion of suppressed recombination of
photogenerated charge carriers and enhanced hole transfer (36).
We fabricated large-area devices using blade coating to demon-
strate the solution processability of the developed diradical SAMs.
Minimodules consisting of four subcells with an aperture area of
10.04 cm2 were constructed. The minimodules based on RS-2 achieved a PCE of 23.6%, versus 18.6% for those based on MeO-2PACz (fig. S35).
The disparity in PCE became more pronounced in large-area devices
(Fig. 4C), highlighting the critical importance of assembly uniformity.
We investigated the long-term stability of the PSCs. Specifically, we
examined the ultraviolet (UV) stability to validate the enduring per-
formance of diradical SAMs in excited states in devices. The PSCs
based on both diradical SAMs demonstrated enhanced stability, exhib-
iting negligible degradation within 1000 hours (Fig. 4D). In addition,
we conducted the standard MPPT tests (Fig. 4E). The encapsulated
device based on RS-2 maintained 97% of its initial PCE after operating
for a duration of 2000 hours at 45°C in the air under white light-emitting
diode (LED) illumination. Time-of-flight secondary ion mass spectrom-
etry (TOF-SIMS) analysis of aged MeO-2PACz–based devices revealed
C–I− fragments at the SAM layer, which were not observed in aged
RS-2 devices (fig. S36). This finding further substantiated the presence
of a nucleophilic attack by iodide ions on MeO-2PACz within the de-
vices. Iodine incorporation may drastically alter the molecular elec-
tronic structure (37), representing a critical degradation mechanism
under operational conditions.
Moreover, the rigorous stability assessments were performed under
solar-simulated air mass coefficient (AM) 1.5 G irradiation (100 mW
cm−2) from a Xe arc lamp at temperature of 85°C and relative humidity
of 60% (fig. S37). The RS-2 devices demonstrated exceptional stability,
maintaining 92% of their initial external quantum efficiency (EQE)
after 960 hours of continuous operation. We further investigated the
stability of minimodules under MPPT conditions. The RS-2 minimod-
ules demonstrated markedly enhanced stability, maintaining 96% of
their initial PCE after 960 hours of continuous operation at 45°C
(fig. S38), which represents a substantial improvement over the MeO-
2PACz minimodules.
The diradical SAM of RS-2 also demonstrated effective performance
in wide-bandgap PSCs, resulting in a PCE > 21.4% for devices with an
active area of 1 cm2 (Fig. 4F). We further developed perovskite-silicon
tandem devices with an active area of 1 cm2 that achieved a high PCE
approaching 34.2% (Fig. 4G), obtaining a certified PCE of 34.2% at the
National Renewable Energy Laboratory (NREL) (Fig. 4H and fig. S39),
and that compares favorably with other reported tandem devices
(table S3). The tandem devices also exhibited good stability, as shown
the MPPT test results in fig. S40.
Discussion
Organic SAMs have been widely documented for their application in
inverted PSCs and tandem devices. To advance the development of perovskite photovoltaics, it is imperative that a SAM exhibits enhanced
hole conductivity, chemical stability, and large-area solution processability.
Our newly developed diradical SAM simultaneously addresses all of
these requirements. The diradical characteristic mitigates the limitations
in carrier transport, and the strategic molecular steric hindrance design
not only stabilizes the diradical state but also improves the uniformity
and large-area solution processability of the SAM. The improvements were precisely determined with the SECCM-TLCV measurements.
REFERENCES AND NOTESACKNOWLEDGMENTS
Funding: This work was supported by the National Science Fund for Distinguished Young
Scholars (grant T2425022), the Strategic Priority Research Program of the Chinese Academy
of Sciences (XDB0520102), the National Natural Science Foundation of China (grants
22204159, 22075277, and 22109156), the CAS Project for Young Scientists in Basic Research
(grant YSBR-110), the National Key Research and Development Program of China
(2023YFB4202505), the Special Project for the Integration of “Two Chains” in Shaanxi
Province (2023-LL-QY-16), the Innovative and Entrepreneurial Talent Projects of Qin Chuang
Yuan in Shaanxi Province (QCYRCXM-2023-197), and the Major Project of Chang-chun State
Key Laboratory (grant 23GZZ05). Author contributions: W.W., D.Z., and C.Q. conceived the
idea. W.W., H.Z., L.W. and C.Q. designed, synthesized, and characterized the SAMs. W.W., L.J.,
D.Z., and B.H. designed, fabricated, and characterized PSCs, minimodules, and tandem
devices. W.W., Y.L., Z.G, Y.P., and C.Q. characterized and analyzed the radical characteristics of
SAMs. H.G., J.X., and M.Z. preformed and analyzed the SECCM-TLCV measurements. W.W.,
B. L., and D.Z. measured the absorption, PL, and TRPL. W.W. performed the XRD, LC-MS,
and c-AFM measurements. W.W., H.T., and L.W. performed the density functional theory
calculations. D.Z performed the UPS and XPS measurements and analysis. D.Z, M.Z., and C.Q
wrote the manuscript, and all authors commented on the manuscript. Competing interests:
A Chinese patent application (CN 202410670180.8) was submitted by W.W., H.Z., and C.Q.,
which covers the molecules for PSCs. All other authors declare no competing interests. Data
and materials availability: All data are available in the main text or the supplementary
materials. License information: Copyright © 2025 the authors, some rights reserved;
exclusive licensee American Association for the Advancement of Science. No claim to original
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ACKNOWLEDGMENTS
Funding: This work was supported by the National Science Fund for Distinguished Young
Scholars (grant T2425022), the Strategic Priority Research Program of the Chinese Academy
of Sciences (XDB0520102), the National Natural Science Foundation of China (grants
22204159, 22075277, and 22109156), the CAS Project for Young Scientists in Basic Research
(grant YSBR-110), the National Key Research and Development Program of China
(2023YFB4202505), the Special Project for the Integration of “Two Chains” in Shaanxi
Province (2023-LL-QY-16), the Innovative and Entrepreneurial Talent Projects of Qin Chuang
Yuan in Shaanxi Province (QCYRCXM-2023-197), and the Major Project of Chang-chun State
Key Laboratory (grant 23GZZ05). Author contributions: W.W., D.Z., and C.Q. conceived the
idea. W.W., H.Z., L.W. and C.Q. designed, synthesized, and characterized the SAMs. W.W., L.J.,
D.Z., and B.H. designed, fabricated, and characterized PSCs, minimodules, and tandem
devices. W.W., Y.L., Z.G, Y.P., and C.Q. characterized and analyzed the radical characteristics of
SAMs. H.G., J.X., and M.Z. preformed and analyzed the SECCM-TLCV measurements. W.W.,
B. L., and D.Z. measured the absorption, PL, and TRPL. W.W. performed the XRD, LC-MS,
and c-AFM measurements. W.W., H.T., and L.W. performed the density functional theory
calculations. D.Z performed the UPS and XPS measurements and analysis. D.Z, M.Z., and C.Q
wrote the manuscript, and all authors commented on the manuscript. Competing interests:
A Chinese patent application (CN 202410670180.8) was submitted by W.W., H.Z., and C.Q.,
which covers the molecules for PSCs. All other authors declare no competing interests. Data
and materials availability: All data are available in the main text or the supplementary
materials. License information: Copyright © 2025 the authors, some rights reserved;
exclusive licensee American Association for the Advancement of Science. No claim to original
US government works. https://www.science.org/about/science-licenses-journal-article-reuse
SUPPLEMENTARY MATERIALS
science.org/doi/10.1126/science.adv4551
Materials and Methods; Supplementary Text; Figs. S1 to S57; Tables S1 to S5;
References (38–64)
Submitted 19 December 2024; accepted 13 May 2025; published online 26 June 2025
10.1126/science.adv4551
