Realization of an Ideal Cairo Tessellation in Nickel Diazenide NiN2: High-Pressure Route to Pentagonal 2D Materials

Bykov, Maxim; Bykova, Elena; Ponomareva, Alena V.; Tasnádi, Ferenc; Chariton, Stella; Prakapenka, Vitali B.; Glazyrin, Konstantin; Smith, Jesse S.; Mahmood, Mohammad F.; Abrikosov, Igor A.; Goncharov, Alexander F.

doi:10.1021/acsnano.1c04325

Realization of an Ideal Cairo Tessellation in Nickel Diazenide NiN₂: High-Pressure Route to Pentagonal 2D Materials

Journal Article · Fri Aug 06 00:00:00 EDT 2021 · ACS Nano

DOI:https://doi.org/10.1021/acsnano.1c04325· OSTI ID:1817864

^[1]; Bykova, Elena ^[2]; Ponomareva, Alena V. ^[3]; Tasnádi, Ferenc ^[4]; Chariton, Stella ^[5]; Prakapenka, Vitali B. ^[5]; Glazyrin, Konstantin ^[6]; Smith, Jesse S. ^[7]; Mahmood, Mohammad F. ^[2]; Abrikosov, Igor A. ^[4]; ^[8]

Howard Univ., Washington, DC (United States); Carnegie Inst. for Science, Washington, DC (United States)
Howard Univ., Washington, DC (United States)
National Univ. of Science and Technology “MISIS”, Moscow (Russia)
Linköping Univ. (Sweden)
Univ. of Chicago, IL (United States)
Deutsches Elektronen-Synchrotron (DESY), Hamburg (Germany)
Argonne National Lab. (ANL), Lemont, IL (United States)
Carnegie Inst. for Science, Washington, DC (United States)

Most of the studied two-dimensional (2D) materials are based on highly symmetric hexagonal structural motifs. In contrast, lower-symmetry structures may have exciting anisotropic properties leading to various applications in nanoelectronics. In this work we report the synthesis of nickel diazenide NiN₂ which possesses atomic-thick layers comprised of Ni₂N₃ pentagons forming Cairo-type tessellation. The layers of NiN₂ are weakly bonded with the calculated exfoliation energy of 0.72 J/m², which is just slightly larger than that of graphene. The compound crystallizes in the space group of the ideal Cairo tiling (P4/mbm) and possesses significant anisotropy of elastic properties. The single-layer NiN₂ is a direct-band-gap semiconductor, while the bulk material is metallic. Furthermore, this indicates the promise of NiN₂ to be a precursor of a pentagonal 2D material with a tunable direct band gap.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation; USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357; FG02-94ER14466

OSTI ID:: 1817864

Journal Information:: ACS Nano, Journal Name: ACS Nano Journal Issue: 8 Vol. 15; ISSN 1936-0851

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (61)

High‐pressure, high‐temperature equations of state using nanofabricated controlled‐geometry Ni/SiO ₂ /Ni double hot‐plate samples Pigott, Jeffrey S.; Ditmer, Derek A.; Fischer, Rebecca A. Geophysical Research Letters, Vol. 42, Issue 23 https://doi.org/10.1002/2015GL066577	journal	December 2015
K ₂ Sb(P ₂ O ₇ )F: Cairo Pentagonal Layer with Bifunctional Genes Reveal Optical Performance Deng, Yalan; Huang, Ling; Dong, Xuehua Angewandte Chemie International Edition, Vol. 59, Issue 47 https://doi.org/10.1002/anie.202009441	journal	September 2020
Die Kohlenoxyd-Spaltung an Nickel Bahr, H. A.; Bahr, Th. Berichte der deutschen chemischen Gesellschaft (A and B Series), Vol. 61, Issue 9 https://doi.org/10.1002/cber.19280610921	journal	October 1928
Ultrathin Layers of PdPX (X=S, Se): Two Dimensional Semiconductors for Photocatalytic Water Splitting Jing, Yu; Ma, Yandong; Wang, Yu Chemistry - A European Journal, Vol. 23, Issue 55 https://doi.org/10.1002/chem.201703683	journal	September 2017
Synthesis of Arsenopyrite‐Type Rhodium Pernitride RhN ₂ from a Single‐Source Azide Precursor Bykov, Maxim; Yusenko, Kirill V.; Bykova, Elena European Journal of Inorganic Chemistry, Vol. 2019, Issue 32 https://doi.org/10.1002/ejic.201900488	journal	July 2019
High-Pressure Synthesis and Phase Stability of Nickel Pernitride: High-Pressure Synthesis and Phase Stability of Nickel Pernitride Niwa, Ken; Fukui, Riku; Terabe, Toshiki European Journal of Inorganic Chemistry, Vol. 2019, Issue 33 https://doi.org/10.1002/ejic.201900489	journal	August 2019
Improved grid-based algorithm for Bader charge allocation Sanville, Edward; Kenny, Steven D.; Smith, Roger Journal of Computational Chemistry, Vol. 28, Issue 5 https://doi.org/10.1002/jcc.20575	journal	January 2007
Elastic constants of 2H-MoS2 and 2H-NbSe2 extracted from measured dispersion curves and linear compressibilities Feldman, J. L. Journal of Physics and Chemistry of Solids, Vol. 37, Issue 12 https://doi.org/10.1016/0022-3697(76)90143-8	journal	January 1976
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Single-layer planar penta-X2N4 (X = Ni, Pd and Pt) as direct-bandgap semiconductors from first principle calculations Yuan, Jun-Hui; Song, Ya-Qian; Chen, Qi Applied Surface Science, Vol. 469 https://doi.org/10.1016/j.apsusc.2018.11.041	journal	March 2019
From pentagonal geometries to two-dimensional materials Zhuang, Houlong L. Computational Materials Science, Vol. 159 https://doi.org/10.1016/j.commatsci.2018.12.041	journal	March 2019
Pentagonal transition-metal (group X) chalcogenide monolayers: Intrinsic semiconductors for photocatalysis Qu, Yuanju; Kwok, Chi Tat; Shao, Yangfan International Journal of Hydrogen Energy, Vol. 46, Issue 14 https://doi.org/10.1016/j.ijhydene.2020.12.085	journal	February 2021
The many phases of CaC2 Konar, Sumit; Nylén, Johanna; Svensson, Gunnar Journal of Solid State Chemistry, Vol. 239 https://doi.org/10.1016/j.jssc.2016.04.030	journal	July 2016
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
Dinitrogen as a Universal Electron Acceptor in Solid-State Chemistry: An Example of Uncommon Metallic Compounds Na ₃ (N ₂ ) ₄ and NaN ₂ Bykov, Maxim; Tasca, Kelin R.; Batyrev, Iskander G. Inorganic Chemistry, Vol. 59, Issue 20 https://doi.org/10.1021/acs.inorgchem.0c01863	journal	October 2020
Highly Coordinated Iron and Cobalt Nitrides Synthesized at High Pressures and High Temperatures Niwa, Ken; Terabe, Toshiki; Kato, Daiki Inorganic Chemistry, Vol. 56, Issue 11 https://doi.org/10.1021/acs.inorgchem.7b00516	journal	May 2017
Direct Reaction between Copper and Nitrogen at High Pressures and Temperatures Binns, Jack; Donnelly, Mary-Ellen; Peña-Alvarez, Miriam The Journal of Physical Chemistry Letters, Vol. 10, Issue 5 https://doi.org/10.1021/acs.jpclett.9b00070	journal	February 2019
The Reticular Chemistry Structure Resource (RCSR) Database of, and Symbols for, Crystal Nets O’Keeffe, Michael; Peskov, Maxim A.; Ramsden, Stuart J. Accounts of Chemical Research, Vol. 41, Issue 12, p. 1782-1789 https://doi.org/10.1021/ar800124u	journal	December 2008
Synthesis, Crystal Structure, and Elastic Properties of Novel Tungsten Nitrides Wang, Shanmin; Yu, Xiaohui; Lin, Zhijun Chemistry of Materials, Vol. 24, Issue 15 https://doi.org/10.1021/cm301516w	journal	August 2012
Synthesis of Alkaline Earth Diazenides M _AE N ₂ (M _AE = Ca, Sr, Ba) by Controlled Thermal Decomposition of Azides under High Pressure Schneider, Sebastian B.; Frankovsky, Rainer; Schnick, Wolfgang Inorganic Chemistry, Vol. 51, Issue 4 https://doi.org/10.1021/ic2023677	journal	January 2012
PdSe ₂ : Pentagonal Two-Dimensional Layers with High Air Stability for Electronics Oyedele, Akinola D.; Yang, Shize; Liang, Liangbo Journal of the American Chemical Society, Vol. 139, Issue 40 https://doi.org/10.1021/jacs.7b04865	journal	September 2017
Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression Rahm, Martin; Cammi, Roberto; Ashcroft, N. W. Journal of the American Chemical Society, Vol. 141, Issue 26 https://doi.org/10.1021/jacs.9b02634	journal	May 2019
Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions Mao, H. K.; Xu, J.; Bell, P. M. Journal of Geophysical Research, Vol. 91, Issue B5, p. 4673-4676 https://doi.org/10.1029/JB091iB05p04673	journal	January 1986
Room temperature quantum spin Hall states in two-dimensional crystals composed of pentagonal rings and their quantum wells Ma, Yandong; Kou, Liangzhi; Li, Xiao NPG Asia Materials, Vol. 8, Issue 4 https://doi.org/10.1038/am.2016.51	journal	April 2016
Rediscovering black phosphorus as an anisotropic layered material for optoelectronics and electronics Xia, Fengnian; Wang, Han; Jia, Yichen Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5458	journal	July 2014
Measurement of the cleavage energy of graphite Wang, Wen; Dai, Shuyang; Li, Xide Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8853	journal	August 2015
Fe-N system at high pressure reveals a compound featuring polymeric nitrogen chains Bykov, M.; Bykova, E.; Aprilis, G. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05143-2	journal	July 2018
High-pressure synthesis of ultraincompressible hard rhenium nitride pernitride Re2(N2)(N)2 stable at ambient conditions Bykov, Maxim; Chariton, Stella; Fei, Hongzhan Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-10995-3	journal	July 2019
Monolayer PdSe2: A promising two-dimensional thermoelectric material Qin, Dan; Yan, Peng; Ding, Guangqian Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-20918-9	journal	February 2018
Half-metallicity and ferromagnetism in penta-AlN2 nanostructure Li, Jiao; Fan, Xinyu; Wei, Yanpei Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep33060	journal	September 2016
Pyrite form of group-14 element pernitrides synthesized at high pressure and high temperature Niwa, K.; Ogasawara, H.; Hasegawa, M. Dalton Transactions, Vol. 46, Issue 30 https://doi.org/10.1039/C7DT01583F	journal	January 2017
2D planar penta-MN ₂ (M = Pd, Pt) sheets identified through structure search Zhao, Kexian; Li, Xiaoyin; Wang, Shuo Physical Chemistry Chemical Physics, Vol. 21, Issue 1 https://doi.org/10.1039/C8CP04851G	journal	January 2019
Penta-Pt ₂ N ₄ : an ideal two-dimensional material for nanoelectronics Liu, Zhao; Wang, Haidi; Sun, Jiuyu Nanoscale, Vol. 10, Issue 34 https://doi.org/10.1039/C8NR05561K	journal	January 2018
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
High-pressure stability and ambient metastability of marcasite-type rhodium pernitride Niwa, K.; Terabe, T.; Suzuki, K. Journal of Applied Physics, Vol. 119, Issue 6 https://doi.org/10.1063/1.4941436	journal	February 2016
Contact properties of a vdW heterostructure composed of penta-graphene and penta-BN ₂ sheets Zhao, Kexian; Guo, Yaguang; Wang, Qian Journal of Applied Physics, Vol. 124, Issue 16 https://doi.org/10.1063/1.5047539	journal	October 2018
Two-dimensional atomic crystals Novoselov, K. S.; Jiang, D.; Schedin, F. Proceedings of the National Academy of Sciences, Vol. 102, Issue 30, p. 10451-10453 https://doi.org/10.1073/pnas.0502848102	journal	July 2005
Penta-graphene: A new carbon allotrope Zhang, Shunhong; Zhou, Jian; Wang, Qian Proceedings of the National Academy of Sciences, Vol. 112, Issue 8 https://doi.org/10.1073/pnas.1416591112	journal	February 2015
DIOPTAS : a program for reduction of two-dimensional X-ray diffraction data and data exploration Prescher, Clemens; Prakapenka, Vitali B. High Pressure Research, Vol. 35, Issue 3 https://doi.org/10.1080/08957959.2015.1059835	journal	May 2015
Advanced integrated optical spectroscopy system for diamond anvil cell studies at GSECARS Holtgrewe, Nicholas; Greenberg, Eran; Prescher, Clemens High Pressure Research, Vol. 39, Issue 3 https://doi.org/10.1080/08957959.2019.1647536	journal	July 2019
Phonons in layered compounds Zabel, Hartmut Journal of Physics: Condensed Matter, Vol. 13, Issue 34 https://doi.org/10.1088/0953-8984/13/34/313	journal	August 2001
Structural transition, metallization, and superconductivity in quasi-two-dimensional layered Pd S 2 under compression Lei, Wen; Wang, Wei; Ming, Xing Physical Review B, Vol. 101, Issue 20 https://doi.org/10.1103/PhysRevB.101.205149	journal	May 2020
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Elasticity of hexagonal boron nitride: Inelastic x-ray scattering measurements Bosak, Alexey; Serrano, Jorge; Krisch, Michael Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.041402	journal	January 2006
Elasticity of single-crystalline graphite: Inelastic x-ray scattering study Bosak, Alexey; Krisch, Michael; Mohr, Marcel Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevB.75.153408	journal	April 2007
Pressure-induced phase transition in the electronic structure of palladium nitride Åberg, Daniel; Erhart, Paul; Crowhurst, Jonathan Physical Review B, Vol. 82, Issue 10 https://doi.org/10.1103/PhysRevB.82.104116	journal	September 2010
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
Electronic properties of a π-conjugated Cairo pentagonal lattice: Direct band gap, ultrahigh carrier mobility, and slanted Dirac cones Shao, Xiaofei; Liu, Xiaobiao; Zhao, Xinrui Physical Review B, Vol. 98, Issue 8 https://doi.org/10.1103/PhysRevB.98.085437	journal	August 2018
High-Pressure Synthesis of Dirac Materials: Layered van der Waals Bonded BeN 4 Polymorph Bykov, Maxim; Fedotenko, Timofey; Chariton, Stella Physical Review Letters, Vol. 126, Issue 17 https://doi.org/10.1103/PhysRevLett.126.175501	journal	April 2021
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
High-pressure synthesis, crystal growth, and compression behavior of hexagonal CrN 2 having one-dimensionally aligned nitrogen dimer Niwa, Ken; Yamamoto, Takurou; Sasaki, Takuya Physical Review Materials, Vol. 3, Issue 5 https://doi.org/10.1103/PhysRevMaterials.3.053601	journal	May 2019
OLEX2 : a complete structure solution, refinement and analysis program Dolomanov, Oleg V.; Bourhis, Luc J.; Gildea, Richard J. Journal of Applied Crystallography, Vol. 42, Issue 2 https://doi.org/10.1107/S0021889808042726	journal	January 2009
SHELXT – Integrated space-group and crystal-structure determination Sheldrick, George M. Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8 https://doi.org/10.1107/S2053273314026370	journal	January 2015
Electric Field Effect in Atomically Thin Carbon Films Novoselov, K. S. Science, Vol. 306, Issue 5696, p. 666-669 https://doi.org/10.1126/science.1102896	journal	October 2004
Synthesis and Characterization of the Nitrides of Platinum and Iridium Crowhurst, J. C. Science, Vol. 311, Issue 5765 https://doi.org/10.1126/science.1121813	journal	March 2006
Crystallographic Computing System JANA2006: General features Petříček, Václav; Dušek, Michal; Palatinus, Lukáš Zeitschrift für Kristallographie - Crystalline Materials, Vol. 229, Issue 5 https://doi.org/10.1515/zkri-2014-1737	journal	January 2014
Synthesis and characterization of nitrides of iridium and palladium Crowhurst, Jonathan C.; Goncharov, Alexander F.; Sadigh, B. Journal of Materials Research, Vol. 23, Issue 1 https://doi.org/10.1557/JMR.2008.0027	journal	January 2008
312 MAX Phases: Elastic Properties and Lithiation Filippatos, P. P.; Hadi, M. A.; Christopoulos, S. -R. G. Materials, Vol. 12, Issue 24 https://doi.org/10.3390/ma12244098	journal	December 2019

Similar Records

Penta-graphene: A new carbon allotrope

Journal Article · Sun Feb 01 19:00:00 EST 2015 · Proceedings of the National Academy of Sciences of the United States of America · OSTI ID:1349048

PdSe₂: Pentagonal Two-Dimensional Layers with High Air Stability for Electronics

Journal Article · Mon Sep 04 20:00:00 EDT 2017 · Journal of the American Chemical Society · OSTI ID:1394440

A metastable pentagonal 2D material synthesized by symmetry-driven epitaxy

Journal Article · Mon Aug 26 20:00:00 EDT 2024 · Nature Materials · OSTI ID:2583773

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
chemical structure
diazenides
diffraction
high pressure
layers
metals
nitrides
penta-graphene
pentagonal 2D materials
two dimensional materials

CSD 2075933: Experimental Crystal Structure Determination Maxim, Bykov,; Elena, Bykova,; V., Ponomareva, Alena https://doi.org/10.25505/fiz.icsd.cc27p5lq The current record is supplemented by this dataset	dataset	January 2021
CSD 2075934: Experimental Crystal Structure Determination Maxim, Bykov,; Elena, Bykova,; V., Ponomareva, Alena https://doi.org/10.25505/fiz.icsd.cc27p5mr The current record is supplemented by this dataset	dataset	January 2021
CSD 2075935: Experimental Crystal Structure Determination Maxim, Bykov,; Elena, Bykova,; V., Ponomareva, Alena https://doi.org/10.25505/fiz.icsd.cc27p5ns The current record is supplemented by this dataset	dataset	January 2021
CSD 2075936: Experimental Crystal Structure Determination Maxim, Bykov,; Elena, Bykova,; V., Ponomareva, Alena https://doi.org/10.25505/fiz.icsd.cc27p5pt The current record is supplemented by this dataset	dataset	January 2021
CSD 2075937: Experimental Crystal Structure Determination Maxim, Bykov,; Elena, Bykova,; V., Ponomareva, Alena https://doi.org/10.25505/fiz.icsd.cc27p5qv The current record is supplemented by this dataset	dataset	January 2021

Realization of an Ideal Cairo Tessellation in Nickel Diazenide NiN2: High-Pressure Route to Pentagonal 2D Materials

Citation Formats

References (61)

Linked Research (5)

Similar Records

Related Subjects

Realization of an Ideal Cairo Tessellation in Nickel Diazenide NiN₂: High-Pressure Route to Pentagonal 2D Materials