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Title: Phase Stability and Compressibility of 3R-MoN 2 at High Pressure

Abstract

We report phase stability and compressibility of rhombohedral 3R-MoN 2, a newly discovered layer-structured dinitride, using in-situ synchrotron high-pressure x-ray diffraction measurements. The obtained bulk modulus for 3R-MoN 2 is 77 (6) GPa, comparable with that of typical transition-metal disulfides (such as MoS 2). The axial compressibility along a axis is more than five times stiffer than that along c axis. Such strong elastic anisotropy is mainly attributed to its layered structure with loosely bonded N-Mo-N sandwich interlayers held by weak Van der Waals force. Upon compression up to ~15 GPa, a new hexagonal phase of 2H-MoN 2 occurs, which is irreversible at ambient conditions. The structural transition mechanism between 3R and 2H phases is tentatively proposed to be associated with the rotation and translation of sandwich interlayers, giving rise to different layer stacking sequences in both phases. At high temperature, the decomposition of 3R-MoN 2 leads to the formation of hexagonal δ-MoN and the onset degassing temperature increases as the pressure increases. In addition, the low-temperature electrical resistivity measurement indicates that 3R-MoN 2 behaves as a semiconductor with an estimated band gap of E g ≈ 0.5 eV. 3R-MoN 2 also shows weak antiferromagnetic properties, which probably originates frommore » the occurrence of magnetic zigzag edges in the structure.« less

Authors:
 [1];  [1];  [1];  [1];  [2];  [3];  [1];  [1]
  1. Southern Univ. of Science & Technology, Shenzhen (China)
  2. Chinese Academy of Sciences (CAS), Beijing (China)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS); Brookhaven National Lab. (BNL), Upton, NY (United States). National Synchrotron Light Source
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA); Guangdong Innovative & Entrepreneurial Research Team Program; Shenzhen Peacock Plan; Shenzhen Development and Reform Commission Foundation for Novel Nano-Material Sciences; Research Platform for Crystal Growth & Thin-Film Preparation at SUSTech; National Science Foundation (NSF)
OSTI Identifier:
1545856
Grant/Contract Number:  
[NA0001974; FG02-99ER45775; AC02-06CH11357; AC02-98CH10886]
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
[ Journal Volume: 9; Journal Issue: 1]; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
ENGLISH
Subject:
36 MATERIALS SCIENCE; Electronic devices; Electronic properties and materials

Citation Formats

Zhou, Xuefeng, Yan, Mingqi, Dong, Mingdong, Ma, Dejiang, Yu, Xiaohui, Zhang, Jianzhong, Zhao, Yusheng, and Wang, Shanmin. Phase Stability and Compressibility of 3R-MoN2 at High Pressure. United States: N. p., 2019. Web. doi:10.1038/s41598-019-46822-4.
Zhou, Xuefeng, Yan, Mingqi, Dong, Mingdong, Ma, Dejiang, Yu, Xiaohui, Zhang, Jianzhong, Zhao, Yusheng, & Wang, Shanmin. Phase Stability and Compressibility of 3R-MoN2 at High Pressure. United States. doi:10.1038/s41598-019-46822-4.
Zhou, Xuefeng, Yan, Mingqi, Dong, Mingdong, Ma, Dejiang, Yu, Xiaohui, Zhang, Jianzhong, Zhao, Yusheng, and Wang, Shanmin. Fri . "Phase Stability and Compressibility of 3R-MoN2 at High Pressure". United States. doi:10.1038/s41598-019-46822-4. https://www.osti.gov/servlets/purl/1545856.
@article{osti_1545856,
title = {Phase Stability and Compressibility of 3R-MoN2 at High Pressure},
author = {Zhou, Xuefeng and Yan, Mingqi and Dong, Mingdong and Ma, Dejiang and Yu, Xiaohui and Zhang, Jianzhong and Zhao, Yusheng and Wang, Shanmin},
abstractNote = {We report phase stability and compressibility of rhombohedral 3R-MoN2, a newly discovered layer-structured dinitride, using in-situ synchrotron high-pressure x-ray diffraction measurements. The obtained bulk modulus for 3R-MoN2 is 77 (6) GPa, comparable with that of typical transition-metal disulfides (such as MoS2). The axial compressibility along a axis is more than five times stiffer than that along c axis. Such strong elastic anisotropy is mainly attributed to its layered structure with loosely bonded N-Mo-N sandwich interlayers held by weak Van der Waals force. Upon compression up to ~15 GPa, a new hexagonal phase of 2H-MoN2 occurs, which is irreversible at ambient conditions. The structural transition mechanism between 3R and 2H phases is tentatively proposed to be associated with the rotation and translation of sandwich interlayers, giving rise to different layer stacking sequences in both phases. At high temperature, the decomposition of 3R-MoN2 leads to the formation of hexagonal δ-MoN and the onset degassing temperature increases as the pressure increases. In addition, the low-temperature electrical resistivity measurement indicates that 3R-MoN2 behaves as a semiconductor with an estimated band gap of Eg ≈ 0.5 eV. 3R-MoN2 also shows weak antiferromagnetic properties, which probably originates from the occurrence of magnetic zigzag edges in the structure.},
doi = {10.1038/s41598-019-46822-4},
journal = {Scientific Reports},
number = [1],
volume = [9],
place = {United States},
year = {2019},
month = {7}
}

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Works referenced in this record:

Sulfur-catalyzed phase transition in MoS2 under high pressure and temperature
journal, January 2014

  • Wang, Shanmin; Zhang, Jianzhong; He, Duanwei
  • Journal of Physics and Chemistry of Solids, Vol. 75, Issue 1
  • DOI: 10.1016/j.jpcs.2013.09.001

Synthesis of Onion-Like δ-MoN Catalyst for Selective Hydrogenation
journal, August 2017

  • Wang, Shanmin; Ge, Hui; Han, Wenpeng
  • The Journal of Physical Chemistry C, Vol. 121, Issue 35
  • DOI: 10.1021/acs.jpcc.7b05460

Ultrahigh pressure-high temperature synthesis of rhombohedral dichalcogenides of molybdenum and tungsten
journal, May 1967


Synthesis and Characterization of the Nitrides of Platinum and Iridium
journal, March 2006


EXPGUI , a graphical user interface for GSAS
journal, April 2001


Synthesis, Structure, and Properties of LiWN2
journal, September 1994

  • Herle, P. Subramanya; Hegde, M. S.; Vasanthacharya, N. Y.
  • Journal of Solid State Chemistry, Vol. 112, Issue 1
  • DOI: 10.1006/jssc.1994.1290

Intercalation chemistry of molybdenum disulfide
journal, January 2002


Pressure calibration for the cubic press by differential thermal analysis and the high-pressure fusion curve of aluminum
journal, December 2009


Theoretical prediction of MoN 2 monolayer as a high capacity electrode material for metal ion batteries
journal, January 2016

  • Zhang, Xiaoming; Yu, Zhiming; Wang, Shan-Shan
  • Journal of Materials Chemistry A, Vol. 4, Issue 39
  • DOI: 10.1039/C6TA07065E

Strain-Induced Isostructural and Magnetic Phase Transitions in Monolayer MoN 2
journal, June 2016


A New Molybdenum Nitride Catalyst with Rhombohedral MoS 2 Structure for Hydrogenation Applications
journal, April 2015

  • Wang, Shanmin; Ge, Hui; Sun, Shouli
  • Journal of the American Chemical Society, Vol. 137, Issue 14
  • DOI: 10.1021/jacs.5b01446

Atomically Thin Transition-Metal Dinitrides: High-Temperature Ferromagnetism and Half-Metallicity
journal, November 2015


Molybdenum Nitrides as Oxygen Reduction Reaction Catalysts: Structural and Electrochemical Studies
journal, February 2015

  • Cao, Bingfei; Neuefeind, Joerg C.; Adzic, Radoslav R.
  • Inorganic Chemistry, Vol. 54, Issue 5
  • DOI: 10.1021/ic5024778

Computational Study of MoN 2 Monolayer as Electrochemical Catalysts for Nitrogen Reduction
journal, November 2017

  • Li, Qinye; He, Lizhong; Sun, Chenghua
  • The Journal of Physical Chemistry C, Vol. 121, Issue 49
  • DOI: 10.1021/acs.jpcc.7b10522

Nitrogen-rich transition metal nitrides
journal, July 2013

  • Salamat, Ashkan; Hector, Andrew L.; Kroll, Peter
  • Coordination Chemistry Reviews, Vol. 257, Issue 13-14
  • DOI: 10.1016/j.ccr.2013.01.010

Synthesis of cubic zirconium and hafnium nitride having Th3P4 structure
journal, February 2003

  • Zerr, Andreas; Miehe, Gerhard; Riedel, Ralf
  • Nature Materials, Vol. 2, Issue 3
  • DOI: 10.1038/nmat836

Identifying the Ground State Geometry of a MoN 2 Sheet through a Global Structure Search and Its Tunable p-Electron Half-Metallicity
journal, October 2017


Experimental invalidation of phase-transition-induced elastic softening in CrN
journal, August 2012


Microstructure and electronic properties of the refractory semiconductor ScN grown on MgO(001) by ultra-high-vacuum reactive magnetron sputter deposition
journal, July 1998

  • Gall, D.; Petrov, I.; Madsen, L. D.
  • Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 16, Issue 4
  • DOI: 10.1116/1.581360

Synthesis, Crystal Structure, and Elastic Properties of Novel Tungsten Nitrides
journal, August 2012

  • Wang, Shanmin; Yu, Xiaohui; Lin, Zhijun
  • Chemistry of Materials, Vol. 24, Issue 15
  • DOI: 10.1021/cm301516w

Synthesis of Stoichiometric and Bulk CrN through a Solid-State Ion-Exchange Reaction
journal, October 2012

  • Chen, Miao; Wang, Shanmin; Zhang, Jianzhong
  • Chemistry - A European Journal, Vol. 18, Issue 48
  • DOI: 10.1002/chem.201202197

X-ray diffraction study of molybdenum disulfide to 38.8GPa
journal, September 2006

  • Aksoy, Resul; Ma, Yanzhang; Selvi, Emre
  • Journal of Physics and Chemistry of Solids, Vol. 67, Issue 9-10
  • DOI: 10.1016/j.jpcs.2006.05.058

Phase-Transition Induced Elastic Softening and Band Gap Transition in Semiconducting PbS at High Pressure
journal, July 2013

  • Wang, Shanmin; Zhang, Jianzhong; Zhang, Yi
  • Inorganic Chemistry, Vol. 52, Issue 15
  • DOI: 10.1021/ic400801s

Characterization of low temperature CrN and TiN (PVD) hard coatings
journal, September 1995


Equations of State
journal, January 2000


Lithium molybdenum nitride (LiMoN2): the first metallic layered nitride
journal, July 1992

  • Elder, S. H.; Doerrer, Linda H.; DiSalvo, F. J.
  • Chemistry of Materials, Vol. 4, Issue 4
  • DOI: 10.1021/cm00022a033

High pressure synthesis of superconducting nitrides in the MoN–NbN system
journal, January 2010

  • Bailey, Edward; McMillan, Paul F.
  • Journal of Materials Chemistry, Vol. 20, Issue 20
  • DOI: 10.1039/b920468g