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Synthesis and photovoltaic properties of low bandgap dimeric perylene diimide based non-fullerene acceptors

Science China Chemistry 2016年第2期59卷 209-217页

作者： Xin Zhang jiannian yao Chuanlang Zhan Beijing National Laboratory of Molecular Science Key Laboratory of Photochemistry Chinese Academy of Sciences Institute of Chemistry Chinese Academy of Sciences

Non-fullerene organic acceptors have attracted increasing attention in recent years. One of the challenges in the synthesis of non-fullerene organic acceptors is to tune the absorption spectrum and molecular frontier orbitals, affording low bandgap molecules with improved absorption of the near-infrared solar photons. In this paper, we present the synthesis, optoelectronic and photovoltaic properties of a series of dimeric perylene diimide(PDI) based non-fullerene acceptors. These PDI dimers are bridged by oligothiophene(T) from 1T to 6T. With the increase of the oligothienyl size, the highest occupied molecular orbital(HOMO) energy is raised from ?5.65 to ?5.10 e V, while that of the lowest unoccupied molecular orbit(LUMO) is kept constant at ?3.84 e V, affording narrow bandgap from 1.81 to 1.26 e V. The absorption from the oligothiophene occurs between 350 and 500 nm, which is complementary to that from its bridged PDI units, leading to a wide spectral coverage from 350 to 850 nm. The optimal dihedral angle between the bridged two perylene planes is dependent on the oligothienyl size, varying from 5° to 30°. The solubility of the dimers depends on the oligothienyl size and can be tuned by the alkyl chains on the bridged thienyl units. The possible applications as the solution-processable non-fullerene organic acceptor is primarily studied using commercial P3 HT as the blend donor. The photovoltaic results indicate that 1T, 4T and 6T all yield a higher efficiency of ?1.2%, whereas 2T, 3T and 5T all give a lower efficiency of <0.5%. The difference in the cell performance is related with the tradeoff between the differences of absorption, HOMO level and film-morphology between these dimers.

关键词： non-fullerene acceptor organic photovoltaic cell perylene diimide solution-processed bulk-heterojuncti ~n

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A Novel BODIPY-Based Low-Band-Gap Small-Molecule Acceptor for Efficient Non-fullerene Polymer Solar Cells

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Chinese Journal of Chemistry 2017年第12期35卷 1813-1823页

作者： Wenxu Liu jiannian yao Chuanlang Zhan Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Photochemistry Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China University of Chinese Academy of Sciences Beijing 100049 China

We report herein an efficient A^1-C=C-A^2-C=C-A^1 type small-molecule 4,4＇-difluoro-4-bora-3a,4a-diaza-sindacene （BODIPY） acceptor （A^1= BODIPY and A^2= diketopyrrolopyrrole （DPP）） by following the A-to-A excited electron delocalization via the BODIPY meso-position, the inherent directionality for the excited electron delocalization. The lowest unoccupied molecular orbital （LUMO） delocalizes across over whole the two flanking A^1 and the central A^2, and the highest occupied molecular orbital （HOMO） localizes dominantly on the -C=C-DPP-C=C- segment. The excited electron upon light excitation of the DPP segment delocalizes over both the BODIPY and DPP segments. The acceptor in chloroform shows an unprecedented plateau-like broad absorption between 550 and 700 nm with a large FWHM value of 195 nm. Upon transition into solid film, the acceptor shows absorption in the whole near ultraviolet-visible-near infrared wavelength region （300-830 nm） with a low band gap of 1.5 eV and a maximum absorptivity of 0.85 × 10^5 cm^-1. Introduction of the ethynyl spacer between the A^1 and A^2 and the close BODIPY-to-DPP LUMO energy levels are crucial for the excited n-electron delocalization across over whole the conjugation backbone. A power conversion efficiency of 6.60% was obtained from the ternary non-fullerene solar cell with PTB7-Th：p-DTS（FBTTh2）2 （0.5 ; 0.5） as the donor materials, which is the highest value among the non-fullerene organic solar cells with BODIPY as the electron acceptor material.

关键词： BODIPY nonfullerene low band gap small molecule acceptor organic solar cell

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Unraveling weak interactions in aniline-pyrrole dimer clusters

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Science China Chemistry 2016年第10期59卷 1270-1276页

作者： Chengqian Yuan Pan An Jing Chen Zhixun Luo jiannian yao Beijing National Laboratory for Molecular Sciences Institute of ChemistryChinese Academy of SciencesBeijing 100190China Graduate University of Chinese Academy of Sciences Beijing 100049China

Weak intermolecular interactions in aniline-pyrrole dimer clusters have been studied by the dispersion-corrected density functional theory(DFT) calculations. Two distinct types of hydrogen bonds are demonstrated with optimized geometric structures and largest interaction energy moduli. Comprehensive spectroscopic analysis is also addressed revealing the orientation-dependent interactions by noting the altered red-shifts of the infrared and Raman activities. Then we employ natural bond orbital(NBO)analysis and atom in molecules(AIM) theory to have determined the origin and relative energetic contributions of the weak interactions in these systems. NBO and AIM calculations confirm the V-shaped dimer cluster is dominated by N.H···N and C.H···π hydrogen bonds, while the J-aggregated isomer is stabilized by N.H···π, n→π* and weak π···π* stacking *** noncovalent interactions are also demonstrated via energy decomposition analysis associated with electrostatic and dispersion contributions.

关键词： weak intermolecular interactions aniline pyrrole dimer cluster hydrogen bonding nature bond orbital energy decomposition

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Smart responsive organic microlasers with multiple emission states for high-security optical encryption

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National Science Review 2021年第2期8卷 95-101页

作者： Zhenhua Gao Kang Wang Yongli Yan jiannian yao Yong Sheng Zhao Key Laboratory of photochemistry Institute of ChemistryChinese Academy of Sciences School of Materials Science & Engineering Qilu University of Technology(Shandong Academy of Sciences) University of Chinese Academy of Sciences

Modern high-security cryptography and optical communication call for covert bit sequences with high coding capacity and efficient authentication. Stimuli-responsive lasing emissions with easily distinguishable readout are promising in the coding field as a novel cryptographic primitive, while the application is frequently restricted by the limited number of emission states. Here, we report a strategy of achieving multiple competitive lasing signals in responsive organic microspheres where a donor–acceptor pair was introduced. The competitive lasing from the donor and acceptor was reversibly switched by modulating the competition between the radiative rate of the donor and the rate of energy transfer, and the generated multiple lasing signals enabled a quaternary coding for recognizable cryptographic implementation. Data encryption and extraction were demonstrated using a 4 × 4 microlaser array, showing vast prospects in avoiding the disclosure of security information. The results offer a comprehensive understanding of excited-state dynamics in organic composite materials, which may play a major role in high-security optical recording and information encryption.

关键词： organic laser nanophotonics excited-state process responsiveness optical encryption

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Defective g-C_(3)N_(4)supported Ru_(3)single-cluster catalyst for ammonia synthesis through parallel reaction pathways

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Nano Research 2023年第2期16卷 3580-3587页

作者： Yining Zhang Sha Li Chao Sun Xiaorou Cao Xi Wang jiannian yao Institute of Molecular Plus Tianjin UniversityTianjin 300072China Chemistry and Chemical Engineering Guangdong Laboratory Shantou 515031China Department of Physics School of Physical Science and EngineeringBeijing Jiaotong UniversityBeijing 100044China Key Laboratory of Photochemistry Beijing National Laboratory for Molecular SciencesInstitute of ChemistryChinese Academy of ScienceBeijing 100190China

Designing catalyst to achieve ammonia synthesis at mild conditions is a meaningful challenge in catalysis *** g-C_(3)N_(4)nanosheet supported single-cluster ruthenium and iron catalysts were investigated for their ammonia synthesis *** on density functional theory(DFT)calculations and microkinetic simulations,Ru_(3)single-cluster anchored on defective g-C3N4 nanosheet(Ru_(3)/Nv-g-C_(3)N_(4))has a turnover frequency(TOF)5.8 times higher than the Ru(0001)step surface at industrial reaction conditions of 673 K and 100 bar for ammonia *** other words,similar TOFs could be achieved on Ru_(3)/Nv-g-C_(3)N_(4)at much milder conditions(623 K,30 bar)than on Ru(0001)(673 K,100 bar).Our computations reveal the reaction proceeds parallelly on Ru_(3)/Nv-g-C_(3)N_(4)through both dissociative and alternative associative mechanisms at typical reaction conditions(600–700 K,10–100 bar);N–N bond cleavage of*N2 and*NNH from the two respective pathways controls the reaction *** increasing temperatures or decreasing pressures,the dissociative mechanism gradually prevails and associative mechanism *** comparison,Fe_(3)/Nv-g-C_(3)N_(4)catalyst shows a much lower catalytic activity than Ru3/Nv-g-C_(3)N_(4)by two orders of magnitude and the reaction occurs solely through the dissociative *** finding provides a prospective candidate and deepens the mechanistic understanding for ammonia synthesis catalyzed by single-cluster catalysts(SCCs).

关键词： Ru_(3)cluster ammonia synthesis parallel reaction pathways density functional theory microkinetic simulations

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Nb12+—niobespherene: a full-metal hollow-cage cluster with superatomic stability and resistance to CO attack

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National Science Review 2023年第3期10卷 134-142页

作者： Benben Huang Hanyu Zhang Wen Gan Mengzhou Yang Zhixun Luo jiannian yao Beijing National Laboratory of Molecular Sciences(BNLMS) State Key Laboratory for Structural Chemistry of Unstable and Stable SpeciesInstitute of ChemistryChinese Academy of Sciences School of Chemical Science University of Chinese Academy of Sciences Key Laboratory of Photochemistry Institute of ChemistryChinese Academy of Sciences

Why one chemical is more stable than another is not always easy to understand.A unified answer for metal clusters has led to the establishment of the superatom concept,which rationalizes the delocalization of electrons;however,cluster stability based on superatom theory has not been confirmed unambiguously for any metal other than the s-and p-blo cks of the periodic table of ***,we have prepared pure niobium clusters and observed their reactions with CO under sufficient gas collision *** find prominent inertness of Nb12+,which survives CO *** theoretical calculation results reveal that the inertness of Nb12+is associated with its cage structure and well-organized superatomic orbitals,giving rise to energetic superiority among the studied *** is revealed that not only the 5s but also the 4d electrons of Nb delocalize in the cluster and significantly contribute to the superatomic state,resulting in reasonable cage *** hollow-cage cluster,which we have called a ’niobespherene’,provides a clue with regard to designing new materials of all-metal aromaticity and Nb-involved catalysts free of CO poisoning.

关键词： niobespherene superatom cage aromaticity CO tolerance cluster materials

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Achieving high short-circuit current and fill-factor via increasing quinoidal character on nonfullerene small molecule acceptor

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Chinese Chemical Letters 2018年第3期29卷 381-384页

作者： Wenxu Liu Weiping Li jiannian yao Chuanlang Zhan Beijing National Laboratory of Molecular Sdence CAS Key Laboratory of Photochemistry Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China

Recently, the fused-ring based low band gap （LBG） small molecule acceptors （SMAs） have emerged as efficient nonfullerene acceptors. So far, these LBG SMAs are mainly designed with IC （2-methylene-（3- （1,1 -dicyanomethylene）indanone）） or its analogs, the benzo-type electron-accepting （A） units. Compared to benzene, thiophene is less aromatic and thus the thiophene-involving semiconducting molecule has more quinoidal character, which effectively reduces the energy gap between the highest occupied molecular orbit （HOMO） and the lowest unoccupied molecular orbit （LUMO）. Herein, we show that replacing the IC units in ITIC with the CT （cyclopenta[c]thiophen-4-one-5-methylene-6-（1,1-dicyano- methylene））, a thiophene-fused A unit, the quinoidal character is enhanced from 0.0353 on ITIC to 0.0349 on ITCT, the CT-ended SMA. The increase in the quinoidal character reduces the optical band gap and enhances the near IR absorptivity. When blended with the wide band gap （WBG） polymer donor, PBDB-T, an average power conversion efficiency of 10.99% is obtained with a short-circuit current-density （Jso） of 17.88 mA/cm2 and a fill-factor （FF） of 0.723. For comparisons, theJsc is of 16.92 mA/cm2, FF is of 0.655 and PCE is of 9.94% obtained from the ITIC：PBDB-T device. This case indicates that the replacement of the benzene ring on the IC unit with a more polarizable five-member ring such as thiophene is an effective way to enhance the absorption of the near IR solar photons towards designing high-performance nonfullerene polymer solar cells.

关键词： Cyclopenta[c]thiophen-4-one-5- methylene-6-(13 -dicyanomethylene) Nonfullerene Small molecule acceptor Polymer solar cell

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High-efficiency quaternary polymer solar cells enabled with binary fullerene additives to reduce nonfullerene acceptor optical band gap and improve carriers transport

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Science China Chemistry 2018年第12期61卷 1609-1618页

作者： Weiping Li Dong Yan Feng Liu Thomas Russell Chuanlang Zhan jiannian yao eijing National Laboratory for Molecular Sciences CAS Key Laboratory of Photochemistry Institute of Chemistry Chinese Academy of Sciences Beijing 100190 China Department of Physics and Astronomy and Collaborative Innovation Center of IFSA (CICIFSA) Shanghai Jiaotong University Shanghai 200240 China Department of Polymer Science and Engineering Room A516 Conte Research Center University of Massachusetts Amherst120 Governors Drive Amherst MA 01003 USA University of Chinese Academy of Sciences Beijing 100049 China

The polymer/small-molecule electron donor and nonfullerene organic electron acceptor are of structural similarity with both donor and acceptor molecules consisting of polycyclic fused-ring backbone and being decorated with *** this study,we report that the introduction of binary fullerenes(C_(60)-/C_(70)-PCBM and C_(60)-/C_(70)-ICBA)into a nonfullerene binary system PBDB-T:ITIC reduces the polymer-nonfullerene acceptor intermixing,obtaining higher crystallinity with(100)crystal coherence length from 28 to 29–33 nm for the ITIC,and from 14 to 20–24 nm for the PBDB-T,and improved electron and hole mobilities ***,such a protocol reduces the ITIC optical band gap from 1.59 to 1.55 *** consequences,higher short-circuit current-density(17.8–18.4 vs.15.8 m A/cm^2),open-circuit voltage(0.92 vs.0.90 V)and fill-factor(0.72–0.73 vs.0.68)are simultaneously obtained,which ultimately afford higher efficient quaternary polymer solar cells with power conversion efficiencies(PCEs)up to 12.0%–12.8%comparing to the host binary device with 9.9%*** the polymer,ITIC,and ICBA/PCBM ternary blends,11%PCEs were *** use of PCBM leads to larger red-shifting in thin film absorption and external quantum efficiency(EQE)*** effect is more pronounced when ICBA:PCBM mixture is *** results indicate the size and shape of C_(60)and C_(70)as well as the substituent position of the second indene unit on C_(60)-/C_(70)-ICBA affect not only the blend morphology but also the electronic coupling in BHJ mixtures:the quaternary device performance increased in sequences of C_(70)-PCBM:C_(70)-ICBA→C_(70)-PCBM:C_(60)-ICBA→C_(60)-PCBM:C_(70)-ICBA→C_(60)-PCBM:C_(60)-*** resonant soft X-ray scattering(RSoXS)data indicated the most refined phase separation in the C_(60)-PCBM:C_(60)-ICBA based blend,corresponding to its best device function among the quaternary *** results indicate that the using of binary fullerenes as the acceptor add

关键词： quaternary bulk-heterojunction polymer solar cell nonfullerene acceptor fullerene-free fullerene

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The self-assemblies of a newly designed star-shaped molecule end-capped with bromine atoms studied by scanning tunneling microscopy

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Chinese Chemical Letters 2020年第2期31卷 353-356页

作者： Jingfei Hou Bin Tu Qingdao Zeng Chuanlang Zhan jiannian yao Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of PhotochemistryInstitute of ChemistryChinese Academy of SciencesBeijing 100080China CAS Key Laboratory of Standardization and Measurement for Nanotechnology CAS Center for Excellence in NanoscienceNational Center for Nanoscience and Technology(NCNST)Beijing 100190China University of Chinese Academy of Sciences Beijing 100190China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing 100149China

A new star-shaped molecule StOF-Br_3 containing oligofluorenes and halogen atoms(Bromine) has been synthesized and studied by Scanning Tunneling Microscopy(STM) at the highly oriented pyrolytic graphite(HOPG) *** have obtained the high-resolution self-assembled STM images,from which the highly ordered and closely packed non-porous arrangements of the StOF-Br_3 molecular selfassemblies at the heptanoic acid/HOPG surface could be *** molecular models and selfassembled StOF-Br_3 architectures have been given in the following ***,we have also figured out the surface free energy by the density functional theory(DFT) calculation,which proved that the halogen...halogen interaction was strong enough to stabilize the ordered molecular *** work verifies the existence of bromine...bromine interactions,and meanwhile provides a kind of effective approach for quickly building ordered molecular nanoarchitectures with large areas and different geometries.

关键词： Molecular self-assemblies Star-shaped molecules Scanning tunneling microscopy(STM) Halogen...halogen interactions Bromine atoms

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Enhanced Catalysis of Pt_(3) Clusters Supported on Graphene for N–H Bond Dissociation

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CCS Chemistry 2019年第2期1卷 215-225页

作者： Chaonan Cui Zhixun Luo jiannian yao Beijing National Laboratory for Molecular Sciences(BNLMS) State Key Laboratory for Structural Chemistry of Unstable and Stable Speciesand the Laboratory of PhotochemistryInstitute of ChemistryChinese Academy of SciencesBeijing 100190China

We report an in-depth study of catalytic N–H bond dissociation with typical platinum clusters on gra-phene *** all the pristine graphene-and defective graphene-supported Pt clusters of different sizes that were studied,the Pt_(3)/G cluster possesses the highest reactivity and lowest activa-tion barriers for each step of N–H dissociation in the decomposition of ammonia.

关键词： Pt cluster catalysis graphene support ammonia decomposition interface interaction Lewis acid/base sites

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