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1.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Atuchin V. V., Gavrilova T. A., Isaenko L. I., Kesler V. G., Molokeev M. S., Zhurkov S. A.
Заглавие : Synthesis and structural properties of cubic G0-Rb2KMoO3F3 oxyfluoride
Место публикации : Ceram. Int.: Elsevier, 2012. - Vol. 38, Is. 3. - P.2455-2459. - ISSN 0272-8842, DOI 10.1016/j.ceramint.2011.11.013
Примечания : Cited References: 23. - This study was partly supported by RFBR (Grant 09-02-00062) and SB RAS (Grant 34).
Предметные рубрики: PHASE-TRANSITIONS
FERROELECTRIC K3WO3F3
(NH4)(3)MOO3F3
TEMPERATURE
PEROVSKITE
ELPASOLITE
CRYSTALS
BEHAVIOR
High temperature
Melt solidification
Micromorphologies
Melt solidification
Microstructure-final
Oxyfluorides
Space Groups
Oxyfluorides
X ray methods
Ключевые слова (''Своб.индексиров.''): powders: solid state reaction--microstructure-final--x-ray methods--alkali oxides--halides
Аннотация: High-temperature G0 polymorph of Rb2KMoO3F3 has been prepared by melt solidification. Micromorphology and chemical properties of the final product were evaluated by scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS). The elpasolite-related crystal structure of G0-Rb2KMoO3F3 has been refined by Rietveld method at T = 298 K (space group Fm-3m, a = 8.92446(8) Å, V = 710.76(1) Å3; RB = 3.55%). Ferroelectric G1-Rb2KMoO3F3 polymorph, earlier reported at T˂328 K, is not found at T = 298 K.
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2.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zinenko V. I., Zamkova N. G., Sofronova S. N.
Заглавие : The structural properties of RbMnX3 (X=F, Cl, Br) halides
Разночтения заглавия :авие SCOPUS: The structural properties of RbMnX3 (X = F, Cl, Br) halides
Место публикации : J. Exp. Theor. Phys.: AMER INST PHYSICS, 2003. - Vol. 96, Is. 4. - P747-756. - ISSN 1063-7761, DOI 10.1134/1.1574547
Примечания : Cited References: 15
Предметные рубрики: POLARIZATION
SYSTEMS
Ключевые слова (''Своб.индексиров.''): crystals--formability--hydrostatic pressure--ions--phase transitions--polarization--rubidium compounds--cubic structures--hexagonal structures--quadrupole polarizabilities--structural properties--halogen compounds
Аннотация: The results of nonempirical calculation of energies of three polytypes (cubic, two-layer hexagonal, and six-layer hexagonal) are given for RbMnX3 (X=F, Cl, Br) crystals. The calculation is performed using an ionic crystal model with regard for the deformability and the dipole and quadrupole polarizabilities of ions. The behavior of these crystals under the action of hydrostatic pressure is studied. It is demonstrated that, at normal pressure, the RbMnCl3 and RbMnBr3 crystals have a six-layer hexagonal structure. At pressures above 11 kbar, RbMnCl3 passes to a phase with a cubic structure; RbMnBr3 at pressures above 90 kbar passes to a phase with a two-layer hexagonal structure. The RbMnF3 crystal under normal conditions has a cubic structure and experiences no phase transformations under the effect of pressure. The obtained results are in satisfactory agreement with the known experimental data. (C) 2003 MAIK "Nauka/Interperiodica".
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3.

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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4.

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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5.

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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6.

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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7.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Кузьменок Н. М., Михалёнок С. Г., Орёл А. С., Shevchuk M. O., Bezborodov V. S., Крахалев, Михаил Николаевич, Сутормин, Виталий Сергеевич, Прищепа, Оксана Олеговна, Жаркова Г. М., Zyryanov V. Ya.
Заглавие : Синтез органилтрифенилфосфоний галогенидов, четвертичных аммонийных солей и исследование их применения в качестве сурфактантов, растворимых в жидких кристаллах
Место публикации : Жидк. кристаллы и их практич. использ. - 2020. - Т. 20, № 1. - С. 6-18. - ISSN 1991-3966, DOI 10.18083/LCAppl.2020.1.6; Liq. Cryst. Appl.
Примечания : Библиогр.: 18. - Работа выполнена частично при финансировании по проекту междисциплинарных интеграционных исследований СО РАН.
Аннотация: Синтезированы четвертичные аммонийные соли и органилтрифенилфосфоний галогениды, ионы которых могут оказывать ориентирующее воздействие на жидкие кристаллы. Исследована растворимость полученных соединений в нематическом жидком кристалле – 4-пентил-4'-цианобифениле (5ЦБ). Показано, что две аммонийные соли не только растворяются в нематике, но и диссоциируют на ионы. При этом анионы, перемещаясь в электрическом поле, способны модифицировать граничные условия, что открывает возможность использования данных соединений для ионно-сурфактантного метода управления жидкокристаллическими материалами.Quaternary ammonium salts and organotriphenylphosphonium halides have been synthesized. Their ions can have an orienting effect on liquid crystals. The solubility of the obtained compounds in the nematic liquid crystal - 4-cyano-4'-pentylbiphenyl (5CB) has been studied. It was shown that two ammonium salts both dissolve in the nematic and also dissociate into ions. At that, the anions moving in electric field can modify the boundary conditions. This fact allows using these compounds for the ion-surfactant method of controlling liquid crystal materials.
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8.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhou, Jun, Li, Mingze, Molokeev M. S., Sun, Jiayue, Xu, Denghui, Xia, Zhiguo
Заглавие : Tunable photoluminescence in Sb3+-doped zero-dimensional hybrid metal halides with intrinsic and extrinsic self-trapped excitons
Место публикации : J. Mater. Chem. C. - 2020. - Vol. 8, Is. 15. - P.5058-5063. - ISSN 2050-7526, DOI 10.1039/d0tc00391c. - ISSN 2050-7534(eISSN)
Примечания : Cited References: 33. - This work is supported by the National Natural Science Foundation of China (No. 51722202, 51961145101, 51972118, 21576002 and 61705003), Fundamental Research Funds for the Central Universities (D2190980), the Guangdong Provincial Science & Technology Project (2018A050506004), and Beijing Technology and Business University Research Team Construction Project (No. PXM2019_014213_000007). This work was also funded by RFBR according to the Research Project No. 19-52-80003.
Предметные рубрики: WHITE-LIGHT EMISSION
LUMINESCENCE
PEROVSKITES
CS2NASCCL6
CS2NAYCL6
Аннотация: Dopants in luminescent metal halides provide an alternative way for photoluminescence tuning towards versatile optical applications. Here we report a trivalent antimony (Sb3+)-doped single crystalline 0D metal halide with the composition of (C9NH20)9[Pb3Cl11](ZnCl4)2:Sb3+. This compound possessed the coexistence of two emission centers including intrinsic and extrinsic self-trapped excitons (STEs), which are ascribed to [Pb3Cl11]5− clusters and triplet STEs formed by the 3P1–1S0 transition of Sb3+. By regulating the Sb3+ concentration, the emission can be tuned from green to yellow and finally to orange, which would help to develop optically pumped white light-emitting diodes (WLEDs) with different photometric characteristics. Moreover, this dopant-induced extrinsic STE approach presents a new direction towards tuning the luminescence properties of 0D metal halides, and may find application in environmentally-friendly, high-performance metal halide light emitters.
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9.

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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10.

Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Zhou, Guojun, Liu, Zhiyang, Huang, Jinglong, Molokeev M. S., Xiao, Zewen, Ma, Chonggeng, Xia, Zhiguo
Заглавие : Unraveling the near-unity narrow-band green emission in zero-dimensional Mn2+-based metal halides: a case study of (C10H16N)2Zn1–xMnxBr4 solid solutions
Место публикации : J. Phys. Chem. Lett. - 2020. - Vol. 11, Is. 15. - P.5956-5962. - ISSN 1948-7185, DOI 10.1021/acs.jpclett.0c01933
Примечания : Cited References: 32. - This work was supported by the National Natural Science Foundations of China (Grant No. 51972118, 51961145101, and 51722202), Fundamental Research Funds for the Central Universities (D2190980), Guangzhou Science & Technology Project (202007020005), the Guangdong Provincial Science & Technology Project (No. 2018A050506004), 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. 19-5280003. C. Ma acknowledges the support from the Innovation and Entrepreneurship Programs for Returned Overseas Chinese Scholars offered by Chongqing Bureau of Human Resources and Social Security (CX2019055). Z. Xiao acknowledges the financial support from the Thousand Young Talents Program of China, the Startup Fund of Huazhong University of Science and Technology, and the Director Fund of Wuhan National Laboratory for Optoelectronics
Предметные рубрики: Organic-inorganic hybrid
Light emission
White
Br
Аннотация: Zero-dimensional (0D) Mn2+-based metal halides are potential candidates as narrow-band green emitters, and thus it is critical to provide a structural understanding of the photophysical process. Herein, we propose that a sufficiently long Mn–Mn distance in 0D metal halides enables all Mn2+ centers to emit spontaneously, thereby leading to near-unity photoluminescence quantum yield. Taking lead-free (C10H16N)2Zn1–xMnxBr4 (x = 0–1) solid solution as an example, the Zn/Mn alloying inhibits the concentration quenching that is caused by the energy transfer of Mn2+. (C10H16N)2MnBr4 exhibits highly thermal stable luminescence even up to 150 °C with a narrow-band green emission at 518 nm and a full width at half maximum of 46 nm. The fabricated white light-emitting diode device shows a high luminous efficacy of 120 lm/W and a wide color gamut of 104% National Television System Committee standard, suggesting its potential for liquid crystal displays backlighting. These results provide a guidance for designing new narrow-band green emitters in Mn2+-based metal halides.
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