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1. Crystallographic study of a heteroleptic chloroberyllium borohydride carbodicarbene complex

Author:
Walley, Jacob E.; Dickie, Diane A.; Gilliard, Robert J.
Source:
Zeitschrift für Naturforschung 2020 v.75 no.5 pp. 497-501
ISSN:
1865-7117
Subject:
crystal structure,   etc   ; beryllium; borohydrides;     Show all 3 Subjects
Abstract:
... Interest in beryllium, the lightest member of group 2 elements, has grown substantially within the synthetic community. Herein, we report the synthesis and crystal structure of a heteroleptic haloberyllium borohydride bis(1-isopropyl-3-methyl-benzimidazol-2-ylidene)methane ‘carbodicarbene’ (CDC) complex [(CDC)BeCl(BH₄)]. Crystallographic data: Triclinic space group P1̅, a = 8.8695(14), b = 12.394( ...
DOI:
10.1515/znb-2020-0033

2. Platelet-like CuS impregnated with twin crystal structures for high performance sodium-ion storage

Author:
Yang, Zuguang; Wu, Zhenguo; Liu, Jie; Liu, Yuxia; Gao, Shuyan; Wang, Jiaao; Xiao, Yao; Zhong, Yanjun; Zhong, Benhe; Guo, Xiaodong
Source:
Journal of materials chemistry A 2020 v.8 no.16 pp. 8049-8057
ISSN:
2050-7496
Subject:
crystal structure,   etc   ; crystals; sulfides;     Show all 3 Subjects
Abstract:
... Metal sulfides with high capacity have been considered as candidates for efficient sodium-ion storage. However, their undesirable rate capability and fast capacity fading hinder their commercial applications. Herein, we prepared a platelet-like CuS material with twin crystals. The edges of the platelet are composed of single crystal structures, and the interior of platelet contains twin crystal st ...
DOI:
10.1039/d0ta00763c

3. Decoding the crystal engineering of graphite-like energetic materials: from theoretical prediction to experimental verification

Author:
Song, Siwei; Wang, Yi; Wang, Kangcai; Chen, Fang; Zhang, Qinghua
Source:
Journal of materials chemistry A 2020 v.8 no.12 pp. 5975-5985
ISSN:
2050-7496
Subject:
crystal structure,   etc   ; engineering; prediction;     Show all 3 Subjects
Abstract:
... Energetic materials with a graphite-like crystal structure always demonstrate better energy-sensitivity balance than the common ones. However, the knowledge on how to design a graphite-like energetic material is still limited and a rational design procedure for graphite-like energetic materials is much desired. Here, a set of systematic methods for discovering new graphite-like energetic materials ...
DOI:
10.1039/c9ta13381j

4. Solvent exchange as a synthetic handle for controlling molecular crystals

Author:
Wang, Shaoyan; Lai, Zhuangchai; Tran, Thu Ha; Han, Fei; Su, Dongmeng; Wang, Ruoxu; Zhang, Hua; Wang, Hong; Chen, Hongyu
Source:
Carbon 2020 v.160 pp. 188-195
ISSN:
0008-6223
Subject:
crystal structure,   etc   ; crystallization; crystals; solvents;     Show all 4 Subjects
Abstract:
... Organic/molecular crystals have been widely applied in medicine, imaging, explosives, and optoelectronics, but there are very limited methods for controlling their size and shape at the micro- or nanoscale. Herein, we develop solvent exchange as a new synthetic handle for creating complex morphologies in molecular crystals. With mitigated driving force in solution phase, solvent loss or exchange i ...
DOI:
10.1016/j.carbon.2019.11.028

5. Emergence of Type-I and Type-II Dirac line nodes in penta-octa-graphene

Author:
Gao, Heng; Ren, Wei
Source:
Carbon 2020 v.158 pp. 210-215
ISSN:
0008-6223
Subject:
crystal structure,   etc   ; graphene; models; topology;     Show all 4 Subjects
Abstract:
... Carbon allotropes have a large family of materials with varieties of crystal structures and properties and can realize different topological phases. Using first principles calculations, we predict a new two-dimensional (2D) carbon allotrope, namely penta-octa-graphene, which consists of pentagonal and octagonal carbon rings. We find that penta-octa-graphene can host both type-I and type-II Dirac l ...
DOI:
10.1016/j.carbon.2019.11.083

6. A new theoretical model for hexagonal ice, Ih(d), from first principles investigations

Author:
Jovanović, Dušica; Zagorac, Dejan; Schön, J. Christian; Milovanović, Branislav; Zagorac, Jelena
Source:
Zeitschrift für Naturforschung 2020 v.75 no.1-2 pp. 125-128
ISSN:
1865-7117
Subject:
crystal structure,   etc   ; ice; theoretical models;     Show all 3 Subjects
Abstract:
... Due to their great importance in science, technology, and the life sciences, water and ice have been extensively investigated over many years. In particular, hexagonal ice Ih has been of great interest since it is the most common form of ice, and several modifications, Ih(a), Ih(b) and Ih(c) are known, whose structural details are still under discussion. In this study, we present an alternative th ...
DOI:
10.1515/znb-2019-0164

7. Correctly Assessing Defect Tolerance in Halide Perovskites

Author:
Zhang, Xie; Turiansky, Mark E.; Van de Walle, Chris G.
Source:
Journal of physical chemistry 2020 v.124 no.11 pp. 6022-6027
ISSN:
1932-7455
Subject:
crystal structure,   etc   ; halides; physicochemical properties;     Show all 3 Subjects
Abstract:
... The notion of “defect tolerance” has often been invoked to explain the excellent performance of halide perovskites in optoelectronic applications. However, this concept has not been rigorously defined or assessed. A common interpretation is that all of the energetically favorable intrinsic defects are shallow. On the basis of examples in the prototypical halide perovskite CsPbI₃, we show that this ...
DOI:
10.1021/acs.jpcc.0c01324

8. Regulating the Packing of Non-Fullerene Acceptors via Multiple Noncovalent Interactions for Enhancing the Performance of Organic Solar Cells

Author:
Feng, Shiyu; Li, Miao; Tang, Ningning; Wang, Xiaodong; Huang, Hao; Ran, Guangliu; Liu, Yahui; Xie, Zengqi; Zhang, Wenkai; Bo, Zhishan
Source:
ACS applied materials & interfaces 2020 v.12 no.4 pp. 4638-4648
ISSN:
1944-8252
Subject:
crystal structure,   etc   ; crystals; solar cells;     Show all 3 Subjects
Abstract:
... Three noncovalently fused-ring electron acceptors (FOC6-IC, FOC6-FIC, and FOC2C6-2FIC) are synthesized. Single crystals of FOC6-IC and FOC2C6-2FIC are prepared, and structure analyses reveal that the molecular backbone can be planarized via the formation of the intramolecular noncovalent interactions. These acceptor molecules can be packed closely in the solid state via π–π stacking and static int ...
DOI:
10.1021/acsami.9b18076

9. Two-step sequential blade-coating of high quality perovskite layers for efficient solar cells and modules

Author:
Zhang, Junwen; Bu, Tongle; Li, Jing; Li, Hengyi; Mo, Yanping; Wu, Zhengli; Liu, Yifan; Zhang, Xiao-Li; Cheng, Yi-Bing; Huang, Fuzhi
Source:
Journal of materials chemistry A 2020 v.8 no.17 pp. 8447-8454
ISSN:
2050-7496
Subject:
crystal structure,   etc   ; solar cells; solubility; solvents;     Show all 4 Subjects
Abstract:
... Although perovskite solar cells have achieved an efficiency over 25%, the scalable fabrication of high efficiency and stable large perovskite solar modules is still a big challenge. To date, various up-scaling methods have been developed to deposit large area perovskite films, but most of them are mainly based on the MAPbI₃ perovskites and a few on the more stable FA-based perovskites. Here, two-s ...
DOI:
10.1039/d0ta02043e

10. Strain-Induced Crystallization in Natural Rubber: Flory’s Theory Revisited

Author:
Sotta, Paul; Albouy, Pierre-Antoine
Source:
Macromolecules 2020 v.53 no.8 pp. 3097-3109
ISSN:
1520-5835
Subject:
crystal structure,   etc   ; crosslinking; crystallization; hysteresis; rubber;     Show all 5 Subjects
Abstract:
... In this paper, some aspects of the physical mechanisms involved in strain-induced crystallization (SIC) in cross-linked natural rubber networks are discussed. The theory of SIC as developed by Flory is considered within a somehow innovative perspective, in analogy to the liquid–gas phase transformation. A simple lever rule is proposed to relate the crystallinity index to the local and global draw ...
DOI:
10.1021/acs.macromol.0c00515

11. Effects of Solution Flow on the Growth of Colloidal Crystals

Author:
Nozawa, Jun; Uda, Satoshi; Guo, Suxia; Toyotama, Akiko; Yamanaka, Junpei; Niinomi, Hiromasa; Okada, Junpei
Source:
Langmuir 2020 v.36 no.16 pp. 4324-4331
ISSN:
1520-5827
Subject:
crystal structure,   etc   ; crystallization; crystals; particle size;     Show all 4 Subjects
Abstract:
... For the versatile potential applications of colloidal crystals, precisely controlling their growth is required to achieve properties such as high crystallinity and large-area crystals. Because colloidal crystallization is a self-assembly process of dispersed particles in a solution, solution flow directly and markedly changes the behavior of particles. Thus, the effects of solution flow on the gro ...
DOI:
10.1021/acs.langmuir.0c00335

12. Facile synthesis of high-crystalline Bi2Se3 nanoribbons without Se vacancies and their properties

Author:
Yan, Hui; Lin, Sai; Zhang, Rukang; Li, Heng; Fu, Bin; Liu, Jiwen; Liu, Lili; Kunsági-Máté, Sándor; An, Yukai
Source:
Journal of materials science 2020 v.55 no.12 pp. 5145-5155
ISSN:
0022-2461
Subject:
crystal structure,   etc   ; nanomaterials; selenides; stoichiometry; temperature;     Show all 5 Subjects
Abstract:
... The avoiding of impurities and high intrinsic defects in 3D TIs has brought great challenges to chemists and materials scientists. In this paper, a feasible method of vapor-phase deposition was proposed for preparing high-performance Bi₂Se₃ nanoribbons, which can effectively avoid Se vacancies without introducing new impurity species. It was found that the length and density of Bi₂Se₃ nanoribbons ...
DOI:
10.1007/s10853-020-04354-7

13. Improving the Crystallinity and Purity of Monodisperse Ag Fine Particles by Heating Colloidal Sprays In-Flight

Author:
Ogi, Takashi; Fukazawa, Hiromitsu; Rahmatika, Annie Mufyda; Hirano, Tomoyuki; Cao, Kiet Le Anh; Iskandar, Ferry
Source:
Industrial & engineering chemistry process design and development 2020 v.59 no.13 pp. 5745-5751
ISSN:
1520-5045
Subject:
crystal structure,   etc   ; furnaces; process design; silver;     Show all 4 Subjects
Abstract:
... This work demonstrated the production of highly crystalline, monodisperse fine metal particles with high density and purity using a simple, facile rapid spray heating process. In this technique, a starting solution including fine Ag particles, prepared using a liquid phase method, is sprayed into a horizontal furnace. After this spray heating step, the crystallinity and purity of the particles are ...
DOI:
10.1021/acs.iecr.9b05482

14. Order–Disorder Transition in Kesterite Cu₂ZnSnS₄: Thermopower Enhancement via Electronic Band Structure Modification

Author:
Isotta, Eleonora; Mukherjee, Binayak; Fanciulli, Carlo; Pugno, Nicola M.; Scardi, Paolo
Source:
Journal of physical chemistry 2020 v.124 no.13 pp. 7091-7096
ISSN:
1932-7455
Subject:
crystal structure,   etc   ; copper zinc tin sulfide; temperature;     Show all 3 Subjects
Abstract:
... The order–disorder transition of kesterite (CZTS, Cu₂ZnSnS₄) from I4̅ to I4̅2m crystal structures has a marked effect on Seebeck coefficient, which displays a sharp enhancement at the transition temperature, around 533 K. Considered to be detrimental for the performance of photovoltaic kesterite, the order–disorder transition appears to be beneficial for thermopower. Experimental data and ab initi ...
DOI:
10.1021/acs.jpcc.0c00886

15. Efficient Formamidinium-Based Planar Perovskite Solar Cells Fabricated Through a CaI₂–PbI₂ Precursor

Author:
Shi, Xiaoqiang; Chen, Jieqiong; Wu, Yahan; Cai, Molang; Shi, Pengju; Ma, Shuang; Liu, Cheng; Liu, Xuepeng; Dai, Songyuan
Source:
ACS sustainable chemistry & engineering 2020 v.8 no.10 pp. 4267-4275
ISSN:
2168-0485
Subject:
crystal structure,   etc   ; cations; solar cells; solar energy;     Show all 4 Subjects
Abstract:
... The performance of perovskite solar cells (PSCs) is sensitive to the quality of perovskite films. Sequential deposition enabling the controlled growth of film is promising to obtain high-quality perovskite films. However, it is challenging to fabricate formamidinium-based planar PSCs via sequential deposition, mainly due to the small penetration depth of the large size formamidinium cation into a ...
DOI:
10.1021/acssuschemeng.9b07738

16. Single-crystal investigation of the compound SmNi₅.₂Mn₆.₈

Author:
Belan, Bohdana; Kowalska, Dorota; Manyako, Mykola; Dzevenko, Mariya; Kalychak, Yaroslav
Source:
Zeitschrift für Naturforschung 2020 v.75 no.3 pp. 303-307
ISSN:
1865-7117
Subject:
crystal structure,   etc   ; X-ray diffraction; manganese; nickel;     Show all 4 Subjects
Abstract:
... The intermetallic compound SmNi₅.₂Mn₆.₈ was synthesized by arc-melting and its crystal structure has been determined using single-crystal X-ray diffraction data. The compound adopts the tetragonal structure type ThMn₁₂: space group I4/mmm, Pearson code tI26, Z = 2; a = 8.6528(3), c = 4.8635(3) Å; R1 = 0.0175, wR2 = 0.0372, 171 F² values, 17 refined variables. The two crystallographic positions 8f ...
DOI:
10.1515/znb-2019-0181

17. Structural characterization and Raman spectrum of Cs[OCN]

Author:
Reckeweg, Olaf; Schulz, Armin; DiSalvo, Francis J.
Source:
Zeitschrift für Naturforschung 2020 v.75 no.1-2 pp. 129-133
ISSN:
1865-7117
Subject:
crystal structure,   etc   ; anions; crystallization; crystals; moieties;     Show all 5 Subjects
Abstract:
... The compound Cs[OCN] has been synthesized and its crystal structure and Raman spectrum were determined on selected single crystals. As postulated in earlier work, the title compound crystallizes isopointal to KN₃ exhibiting the space group I4/mcm (no. 140, Z = 4) with the lattice parameters a = 653.79(2) and c = 799.42(5) pm. The Raman spectrum verified the nature of the triatomic moiety and shows ...
DOI:
10.1515/znb-2019-0168

18. σ-Aromaticity in the MoS₂ Monolayer

Author:
Kulichenko, Maksim; Boldyrev, Alexander I.
Source:
Journal of physical chemistry 2020 v.124 no.11 pp. 6267-6273
ISSN:
1932-7455
Subject:
crystal structure,   etc   ; electrons; molybdenum; molybdenum disulfide; semiconductors;     Show all 5 Subjects
Abstract:
... Molybdenum disulfide is a prominent semiconductor that received a lot of attention recently due to its unique properties. Possessing a layered crystal structure, one can tune the band gap from indirect to direct while transforming the material from the bulk to monolayer structure. MoS₂ is a highly researched material. However, not all of the nature of this intriguing material is revealed yet. The ...
DOI:
10.1021/acs.jpcc.0c00533

19. High-Performance Ternary Organic Solar Cells with Controllable Morphology via Sequential Layer-by-Layer Deposition

Author:
Ren, Minrun; Zhang, Guichuan; Chen, Zhen; Xiao, Jingyang; Jiao, Xuechen; Zou, Yingping; Yip, Hin-Lap; Cao, Yong
Source:
ACS applied materials & interfaces 2020 v.12 no.11 pp. 13077-13086
ISSN:
1944-8252
Subject:
crystal structure,   etc   ; guidelines; polymers; solar cells;     Show all 4 Subjects
Abstract:
... Ternary blending of light-harvesting materials has been proven to be a potential strategy to improve the efficiency of solution-processed organic solar cells (OSCs). However, the optimization of a ternary system is usually more complicated than that of a binary one as the morphology of conventional ternary blend films is very difficult to control, thus undermining the potential of ternary OSCs. He ...
DOI:
10.1021/acsami.9b23011

20. Widely applicable phosphomolybdic acid doped poly(9-vinylcarbazole) hole transport layer for perovskite light-emitting devices

Author:
Wu, Yanting; Xiao, Zewu; He, Lihong; Yang, Xiaoli; Lian, Yajun; Li, Guoqing; Yang, Xiaohui
Source:
RSC advances 2019 v.9 no.52 pp. 30398-30405
ISSN:
2046-2069
Subject:
crystal structure,   etc   ; crosslinking; solvents;     Show all 3 Subjects
Abstract:
... In this paper, a cross-linked poly(9-vinylcarbazole) (PVK):phosphomolybdic acid (PMA) layer is used as the hole transport layer in perovskite light-emitting devices, and the morphology, crystal structure, and photophysical properties of perovskite films on the PVK:PMA layer are studied. The addition of PMA into the PVK layer improves the perovskite morphology integrity and promotes hole transport. ...
DOI:
10.1039/c9ra05734j