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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Deng, Chenkai, Hao, Shiqiang, Liu, Kunjie, Molokeev M. S., Wolverton, Christopher, Fan, Liubing, Zhou, Guojun, Chen, D.a., Zhao, Jing, Liu, Quanlin
Заглавие : Broadband light emitting zero-dimensional antimony and bismuth-based hybrid halides with diverse structures
Коллективы : Beijing Municipal Natural Science FoundationBeijing Natural Science Foundation [2182080]; National Natural Science Foundation of ChinaNational Natural Science Foundation of China (NSFC) [51972021, 51702329]; Fundamental Research Funds for the Central UniversitiesFundamental Research Funds for the Central Universities [FRF-IDRY-19-005]; RFBRRussian Foundation for Basic Research (RFBR) [19-52-80003]; Department of Energy, Office of Science Basic Energy SciencesUnited States Department of Energy (DOE) [DE-SC0014520]
Место публикации : J. Mater. Chem. C. - 2021. - Vol. 9, Is. 44. - P.15942-15948. - ISSN 2050-7526, DOI 10.1039/d1tc04198c. - ISSN 2050-7534(eISSN)
Примечания : Cited References: 52. - This work was supported by Beijing Municipal Natural Science Foundation (2182080) and the National Natural Science Foundation of China (51972021 and 51702329). The work was partly supported by the Fundamental Research Funds for the Central Universities (FRF-IDRY-19-005) and by the RFBR according to the research project No. 19-52-80003. S. H. and C. W. (DFT calculations) acknowledge support from the Department of Energy, Office of Science Basic Energy Sciences under Grant DE-SC0014520. Access to QUEST, the supercomputing resources facilities at Northwestern University, is also acknowledged
Предметные рубрики: CRYSTAL-STRUCTURE
LONE-PAIR
EMISSION
PEROVSKITES
TIN
LUMINESCENCE
Аннотация: Low-dimensional organic–inorganic metal halides have recently attracted extensive attention because of their various structures and distinguished photoelectric properties. Herein, we report a series of new zero-dimensional organic–inorganic hybrid metal halides: (TMEDA)3Bi2Cl12·H2O, (TMEDA)3Bi2Br12·H2O, (TMEDA)3Sb2Br12·H2O, and (TMEDA)5Sb6Cl28·2H2O [TMEDA = N,N,N′·trimethylethylenediamine]. (TMEDA)3M2X12·H2O (M = Bi or Sb, X = Cl or Br) crystallizes in the monoclinic space group P21/n, and (TMEDA)5Sb6Cl28·2H2O crystallizes in the orthorhombic space group Pnma. (TMEDA)3M2X12 possesses a zero-dimensional structure with the metal halide ions of [MBr6]3− isolated by the organic TMEDA2+ cations. Interestingly, the (TMEDA)5Sb6Cl28·2H2O structure consists of a combination of corner-connected octahedra [Sb4Cl18]6− and edge-shared [Sb2Cl10]4−, which is quite rare. The light emission of all these compounds was measured, and (TMEDA)3Sb2Br12·H2O exhibits the most intense luminescence. Upon 400 nm ultraviolet light excitation, (TMEDA)3Sb2Br12·H2O exhibited strong broadband yellow emission centered at 625 nm with a full-width at half-maximum of ∼150 nm originating from self-trapped excitons. This work suggests the possibility of new types of hybrid halides by introducing different metal centers and probing the structural evolution and photoluminescent properties, serving as a reference for the relationship between structure and luminescent performance and demonstrating their potential use as phosphors in light-emitting diodes.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Kuzubov A. A., Kovaleva E. A., Popova M. I., Kholtobina A. S., Mikhaleva N. S., Visotin M. A., Fedorov A. S.
Заглавие : DFT investigation of electronic structures and magnetic properties of halides family MeHal3 (Me=Ti, Mo,Zr,Nb, Ru, Hal=Cl,Br,I) one dimensional structures
Коллективы : Euro-Asian Symposium "Trends in MAGnetism", "Trends in MAGnetism", Euro-Asian Symposium, Институт физики им. Л.В. Киренского Сибирского отделения РАН , Russian Science Foundation [16-13-00060]; Russian Foundation for Basic Research [RFBR 16-32-60003 mol_a_dk]
Место публикации : J. Magn. Magn. Mater.: Elsevier Science, 2017. - Vol. 440: EURO-Asian Symposium on Trends in Magnetism (EASTMAG) (AUG 15-19, 2016, Siberian Fed Univ, Krasnoyarsk, RUSSIA). - P.93-96. - ISSN 0304-8853, DOI 10.1016/j.jmmm.2016.12.054. - ISSN 1873-4766(eISSN)
Примечания : Cited References:16. - This work was supported by the Russian Science Foundation, Project no. 16-13-00060. N.S.M. thanks the Russian Foundation for Basic Research, project RFBR 16-32-60003 mol_a_dk, for the financial support of ZrIINF3/INF, TiIINF3/INF and NbIINF3/INF electronic structure calculations
Предметные рубрики: INITIO MOLECULAR-DYNAMICS
TOTAL-ENERGY CALCULATIONS
AUGMENTED-WAVE
Ключевые слова (''Своб.индексиров.''): transition metal trihalides--magnetic properties--thermoelectric--conversion--density functional theory
Аннотация: Using DFT GGA calculations, electronic structure and magnetic properties of wide family of transition metal trihalides (TMHal3) (Zr, Ti and Nb iodides, Mo, Ru, Ti and Zr bromides and Ti or Zr chlorides) are investigated. These structures consist of transition metal atoms chains surrounded by halides atoms. Chains are connected to each other by weak interactions. All TMHal3 compounds were found to be conductive along chain axis except of MoBr3 which is indirect gap semiconductor. It was shown that NbI3 and MoBr3 have large magnetic moments on metal atoms (1.17 and 1.81 µB, respectively) but other TMHal3 materials have small or zero magnetic moments. For all structures ferromagnetic and anti-ferromagnetic phases have almost the same energies. The causes of these properties are debated.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Li, Mingze, Li, Yawen, Molokeev M. S., Zhao, Jing, Na, Guangren, Zhang, Lijun, Xia, Zhiguo
Заглавие : Halogen substitution in zero-dimensional mixed metal halides toward photoluminescence modulation and enhanced quantum yield
Место публикации : Adv. Opt. Mater. - 2020. - Vol. 8, Is. 16. - Ст.2000418. - ISSN 2195-1071, DOI 10.1002/adom.202000418
Примечания : Cited References: 34. - M.L., Y.L. contributed equaly to this work. This work was supported by the National Natural Science Foundation of China (51961145101, 51972118, and 51722202), Fundamental Research Funds for the Central Universities (FRFTP-18-002C1), the Guangdong Provincial Science &Technology Project (2018A050506004), and the Local Innovative and Research Teams Project of Guangdong Pearl River Talents Program (2017BT01 x 137). This work was also funded by RFBR according to the research project No. 19-52-80003. The work at Jilin University is supported by the National Natural Science Foundation of China (Grant No. 61722403 and 11674121) and Jilin Province Science and Technology Development Program (Grant No. 20190201016JC). Calculations were performed in part at the high performance computing center of Jilin University.
Предметные рубрики: WHITE-LIGHT EMISSION
PEROVSKITES
EXCITONS
Аннотация: Zero‐dimensional (0D) organic−inorganic hybrid metal halides haveunprecedented degrees of freedom for structural tunability and photoluminescence modulation. Here, the 0D isomorphic hybrid metal mixed halides (C9NH20)9Pb3Zn2Br19(1−x )Cl19x (x = 0–1) with continuous halogen contents control, exhibiting tunable emission and enhancement of photoluminescence quantum yield (PLQY) are reported. The competitive bromine to chlorine substitution process in (C9NH20)9Pb3Zn2Br19(1−x )Cl19x occurs first in [ZnBr4−x Clx ]2− tetrahedron before the [Pb3Br11−x Clx ]5− trimer. The increasing Cl content in samples from x = 0 to 1 results in an expected blue shift of emission peak from 565 to 516 nm, and meanwhile a strikingly room temperature PL quantum yield increase from 8% to 91%. Combined experimental characterizations and theoretical calculations indicate that the blue shift of interband transition energy is responsible for the emission peak shift. Moreover, with the increasing Cl content, the enhanced electron−phonon interaction and the weakened thermal‐assisted nonradiative recombination result in more efficient radiative transition channels and ultimately enhanced PLQY. The impact of halogen substitution on electronic structures and optical properties in 0D hybrid metal halides is emphasized in this work as a new strategy to promote the future development of new luminescent materials.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Li, Mingze, Zhou, Jun, Zhou, Guojun, Molokeev M. S., Zhao, Jing, Morad, Viktoriia, Kovalenko, Maksym, V, Xia, Zhiguo
Заглавие : Hybrid Metal Halides with Multiple Photoluminescence Centers
Место публикации : Angew. Chem. Int. Edit. - 2019. - Vol. 58, Is. 51. - P.18670-18675. - ISSN 1433-7851, DOI 10.1002/anie.201911419. - ISSN 1521-3773(eISSN)
Примечания : Cited References: 42. - This work is supported by the National Natural Science Foundation of China (Nos. 51722202 and 51972118), Fundamental Research Funds for the Central Universities (D2190980), the Guangdong Provincial Science & Technology Project (2018A050506004) and by European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. [819740], project SCALE-HALO).
Предметные рубрики: LIGHT EMISSION
PEROVSKITES
BR
Аннотация: Very little is known about the realm of solid‐state metal halide compounds comprising two or more halometalate anions. Such compounds would be of great interest if their optical and electronic properties could be rationally designed. Herein, we report a new example of metal halide cluster‐assembled compound (C9NH20)9[Pb3Br11](MnBr4)2, featuring distinctly different anionic polyhedra, namely, a rare lead halide cluster [Pb3Br11]5− and [MnBr4]2−. In accordance with its multinary zero‐dimensional (0D) structure, this compound is found to contain two distinct emission centers, 565 nm and 528 nm, resulting from the formation of self‐trapped excitons and 4T1‐6A1 transition of Mn2+ ions, respectively. Based on the high durability of (C9NH20)9[Pb3Br11](MnBr4)2 upon light and heat, as well as high photoluminescence quantum yield (PLQY) of 49.8 % under 450 nm blue light excitation, white light‐emitting diodes (WLEDs) are fabricated, showcasing its potential in backlight application.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Li M., Zhou J., Molokeev M. S., Jiang X., Lin Z., Zhao J., Xia Z.
Заглавие : Lead-Free Hybrid Metal Halides with a Green-Emissive [MnBr4] Unit as a Selective Turn-On Fluorescent Sensor for Acetone
Место публикации : Inorg. Chem. - 2019. - Vol. 58, Is. 19. - P.13464-13470. - ISSN 00201669 (ISSN) , DOI 10.1021/acs.inorgchem.9b02374
Примечания : Cited References: 38. - This work is supported by the National Natural Science Foundation of China (Nos. 51722202 and 51972118), Natural Science Foundations of Beijing (2172036), the Fundamental Research Funds for the Central Universities (FRF-TP-18-002C1), and the Guangdong Provincial Science & Technology Project (No. 2018A050506004).
Аннотация: Organic-inorganic hybrid metal halides with zero-dimensional (0D) structure has emerged as a new class of light-emitting materials. Herein, a new lead-free compound (C9NH20)2MnBr4 has been discovered and a temperature-dependent phase transition has been identified for two phases (space group P21/c and C2/c) in which individual [MnBr4]2- anions connect with organic cations, (C9NH20 +) (1-buty-1-methylpyrrolidinium+), forming periodic structure with 0D blocks. A green emission band, peaking at 528 nm with a high photoluminescence quantum efficiency (PLQE) of 81.08%, has been observed at room temperature, which is originated from the 4T1(G) to 6A1 transition of tetrahedrally coordinated Mn2+ ions, as also elaborated by density functional theory calculation. Accordingly, a fast, switchable, and highly selective fluorescent sensor platform for different organic solvents based on the luminescence of (C9NH20)2MnBr4 has been developed. We believe that the hybrid metal halides with high PLQE and the exploration of these as a fluorescence sensor will expand the applications scope of bulk 0D materials for future development.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Molokeev M. S., Su, Binbin, Aleksandrovsky A. S., Golovnev, Nicolay N., Plyaskin M. E., Xia, Zhiguo
Заглавие : Machine learning analysis and discovery of zero-dimensional ns2 metal halides toward enhanced photoluminescence quantum yield
Место публикации : Chem. Mat. - 2022. - Vol. 34, Is. 2. - P.537-546. - ISSN 0897-4756, DOI 10.1021/acs.chemmater.1c02725. - ISSN 1520-5002(eISSN)
Примечания : Cited References: 66. - This work is supported by the National Natural Science Foundation of China (51961145101 and 51972118), International Cooperation Project of National Key Research and Development Program of China (2021YFE0105700), Guangzhou Science and Technology Project (202007020005), and the Local Innovative and Research Teams Project of Guangdong Pearl River Talents Program (2017BT01X137). This work is also funded by RFBR according to the research project no. 19-52-80003
Предметные рубрики: RANDOM FOREST
CRYSTAL-STRUCTURE
TIN BROMIDE
CLASSIFICATION
Аннотация: The dependence of photoluminescence quantum yield (PLQY) on the crystal structure of existing zero-dimensional ns2 metal halides is analyzed with the help of principal component analysis and random forest methods. The primary role of the distance between metal ions in different compounds is revealed, and the influence of other structural features such as metal-halogen distance and the distortion of metal-halogen polyhedrons are quantified. Accordingly, the two previously unknown Sb3+-based zero-dimensional metal halides were synthesized to verify the obtained model. Experimental studies of the two compounds demonstrated good agreement with the predictions, and the PLQY of (C10H16N)2SbCl5 is found to be 96.5%. Via machine learning analysis, we demonstrate that concentration quenching is the main factor that determines PLQY for all s2 ion metal halides, which will accelerate the discovery of new luminescence metal halides.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhou, Guojun, Liu, Zhiyang, Molokeev M. S., Xiao, Zewen, Xia, Zhiguo, Zhang, Xian-Ming
Заглавие : Manipulation of Cl/Br transmutation in zero-dimensional Mn2+-based metal halides toward tunable photoluminescence and thermal quenching behaviors
Место публикации : J. Mater. Chem. C. - 2021. - Vol. 9, Is. 6. - P.2047-2053. - ISSN 2050-7526, DOI 10.1039/d0tc05137c. - ISSN 2050-7534(eISSN)
Примечания : Cited References: 56. - The present work was financially supported by the Natural Science Foundation of China (21871167), and 1331 Project of Shanxi Province and the Postgraduate Innovation Project of Shanxi Normal University (2019XBY018), and funded by RFBR according to the research project no. 19-52-80003
Аннотация: Low-dimensional-networked metal halides are attractive for the screening of emitters applied in solid-state lighting and displays, but the lead toxicity and poor stability are obstacles that must be overcome in industrial applications. Herein, we aim at the discovery of bright and stable photoluminescence in zero-dimensional (0D) Mn2+-based metal halides. By manipulation of Cl/Br transmutation, the nature of the halogen can be confirmed as a pivotal factor to tune the PL behaviors, and the optimum Mn2+ emission with a high PLQY of 99.8% and a short lifetime of 0.372 ms can be achieved in (C24H20P)2MnBr4. The thermal quenching behaviors have been discussed in depth, indicating that the synergistic effect of good chemical stability of organic groups, a long Mn⋯Mn distance of 10.447 Å and a relatively large activation energy (ΔE = 0.277 eV) provides a platform for achieving excellent thermal stability in (C24H20P)2MnBr4. Moreover, the as-fabricated white LED device with a high luminous efficacy of 118.9 lm W−1 and a wide color gamut of 105.3% National Television System Committee (NTSC) shows that (C24H20P)2MnBr4 can be employed as a desirable narrow-band green emitter for LED displays. This work provides a new understanding of fine tailoring halogens, and proposes a feasible approach to achieving high thermal stability emitters toward the targeted practical applications.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Li, Mingze, Molokeev M. S., Zhao, Jing, Xia, Zhiguo
Заглавие : Optical functional units in zero-dimensional metal halides as a paradigm of tunable photoluminescence and multicomponent chromophores
Место публикации : Adv. Opt. Mater. - 2020. - Vol. 8, Is. 8. - Ст.1902114. - ISSN 2195-1071, DOI 10.1002/adom.201902114
Примечания : Cited References: 38. - This work was supported by the National Natural Science Foundation of China (Nos. 51961145101, 51722202, and 51972118), Fundamental Research Funds for the Central Universities (D2190980), the Guangdong Provincial Science & Technology Project (2018A050506004), and this work was also funded by RFBR according to the Research Project No. 19-52-80003
Предметные рубрики: PEROVSKITES
LUMINESCENCE
ABSORPTION
EMISSION
Аннотация: Zero-dimensional (0D) organic–inorganic hybrid luminescent metal halides have many promising optoelectronic applications; however, the single building unit in the 0D framework restricts their multimode optical control and photoluminescence tuning. Thus, it remains urgent but challenging to rationally design distinct anionic polyhedral with different optical functions and further expand this family by an equivalent cation substitution and halogen replacement. Herein, (C9NH20)9[Pb3X11](MX4)2 (X = Br and Cl, M = Mn, Fe, Co, Ni, Cu, and Zn) is successfully synthesized verifying the rationality of the design philosophy, and the optical characterizations demonstrate the effects of X‐position anions and M‐position cations on luminescence process. Intriguingly, both [Pb3X11]5− and [MX4]2− perform as inorganic building units in this 0D system and optically active centers, in which the former leads to high‐efficiency broad‐band yellow/green emission originating from self‐trapped excitons and the as‐observed multicomponent chromophores are derived from the absorption of the latter in the visible light region. The present work highlights the importance of different optical functional units showing synergistic effects on the physical properties and inspires future studies to explore multifunctional application of 0D luminescent metal halides.
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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Golovnev N. N., Gerasimova M. A., Molokeev M. S., Plyaskin M. E., Baronin M. E.
Заглавие : Photoluminescence of pefloxacindi-ium manganese(II) and zinc(II) tetrahalides
Место публикации : J. Mol. Struct. - 2022. - Vol. 1248. - Ст.131468. - ISSN 00222860 (ISSN), DOI 10.1016/j.molstruc.2021.131468
Примечания : Cited References: 42. - The research was funded by RFBR, Krasnoyarsk Territory and Krasnoyarsk Regional Fund of Science, project number 20-43-240007. Authors thank the Centre for Equipment Joint User of School of Petroleum and Natural Gas Engineering of Siberian Federal University, Institute of Chemistry and Chemical Technology SB RAS for their technical support
Аннотация: Mn2+-based hybrid materials have become the hotspot of current research studies owing to their high photoluminescence quantum yield (PLQY), low-cost, environmental friendliness and stability. For the first time, we report the hydrothermal synthesis of two lead-free zero-dimensional luminescent organic-inorganic hybrid compounds, PefH2[MnBr4] (1) and PefH2[MnCl4] (2) (Pef = pefloxacin). They were characterized by elemental analysis, TG-DSC, single-crystal and powder XRD. Compounds 1–2 exhibit a distorted tetrahedral geometry around the manganese(II) metal center, which is isolated from the same centers by bulky pefloxacindi-ium (PefH22+) ions with a Mn···Mn distance of 7.3 Å. Their structures are stabilized by N—H···O, O—H···X (X = Br, Cl), C—H···O and C—H···X hydrogen bands and π–π stacking interaction. Thermal decomposition starts at T › 230°С for 1 and T › 210°С for 2 and proceeds for several stages. Upon UV excitation compounds exhibit a bright green emission with a moderate PLQY of 45% for 1 and 30% for 2. The influence of the halide ion and metal ion on the photoluminescence properties of isostructural compounds PefH2[MX4] (M = Mn, Zn and X = Br, Cl) is discussed.
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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Su B., Song G., Molokeev M. S., Golovnev N. N., Lesnikov M. K., Lin Z., Xia Z.
Заглавие : Role of metal-chloride anions in photoluminescence regulations for hybrid metal halides
Место публикации : J. Phys. Chem. Lett. - 2021. - Vol. 12, Is. 7. - P.1918-1925. - ISSN 19487185 (ISSN), DOI 10.1021/acs.jpclett.1c00182
Примечания : Cited References: 40. - This work is supported by the National Natural Science Foundation of China (51961145101 and 51972118), the Fundamental Research Funds for the Central Universities (D2190980), the Guangzhou Science & Technology Project (202007020005), and the Local Innovative and Research Teams Project of Guangdong Pearl River Talents Program (2017BT01X137). This work is also funded by RFBR according to the research project No. 19-52-80003
Аннотация: Organic–inorganic hybrid metal halides with emissive organic cations are of great interest due to their structural diversity and interesting photophysical properties. Here, we assemble emissive organic cations (EnrofloH22+) with different metal–chloride anions (Pb2Cl62– to Bi2Cl104– to SnCl62–) to form the new single crystal phases, and thus the photoluminescence properties of the metal halides, including Stokes shift, full width at half-maximum (FWHM), and photoluminescence quantum yield (PLQY) have been studied accordingly. (EnrofloH2)SnCl6·H2O, as an example, possesses narrow FWHM and high PLQY, which are caused by the strong π–π stacking and inter- and intramolecular hydrogen bonds interactions. Compared with EnrofloH22+ cation in solution, the interactions generate a restraining effect and increase the rigid degree of EnrofloH22+ cation in the bulk single crystals. Our work clarifies the photophysical properties of the EnrofloH22+ organic cations by constructing the inter- and intramolecular interactions and boosts the further study of organic–inorganic hybrid metal halides materials with different luminescence mechanisms.
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