Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis
Abstract
Recently, two-dimensional (2D) transition-metal nitrides have triggered an enormous interest for their tunable mechanical, optoelectronic, and magnetic properties, significantly enriching the family of 2D materials. Here, by using a broad range of first-principles calculations, we report a systematic study of 2D rectangular materials of titanium mononitride (TiN), exhibiting high energetic and thermal stability due to in-plane d–p orbital hybridization and synergetic out-of-plane electronic delocalization. The rectangular TiN monolayer also possesses enhanced auxeticity and ferroelasticity with an alternating order of Possion’s Ratios, stemming from the competitive interactions of intra- and inter- Ti—N chains. Such TiN nanosystem is a n-type metallic conductor with specific tunable pseudogaps. Halogenation of TiN monolayer downshifts the Fermi level, achieving the optical energy gap up to 1.85 eV for TiNCl(Br) sheet. Overall, observed electronic features suggest that the two materials are potential photocatalysts for water splitting application. Furthermore, these results extend emerging phenomena in a rich family 2D transition-metal-based materials and hint for a new platform for the next-generation functional nanomaterials.
- Authors:
-
[1];
[3];
[3];
[1]
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Univ. of Science and Technology of China, Anhui (China)
- Queensland Univ. of Technology, Brisbane (Australia)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Laboratory Directed Research and Development (LDRD) Program
- OSTI Identifier:
- 1374357
- Report Number(s):
- LA-UR-17-23312
Journal ID: ISSN 1530-6984
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Nano Letters
- Additional Journal Information:
- Journal Volume: 17; Journal Issue: 7; Journal ID: ISSN 1530-6984
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Two-dimensional crystals, Titanium nitride, Negative Possion’s Ratios, ferroelasticity, Pho- tocatalysis, First-principles calculations
Citation Formats
Zhou, Liujiang, Zhuo, Zhiwen, Kou, Liangzhi, Du, Aijun, and Tretiak, Sergei. Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis. United States: N. p., 2017.
Web. doi:10.1021/acs.nanolett.7b01704.
Zhou, Liujiang, Zhuo, Zhiwen, Kou, Liangzhi, Du, Aijun, & Tretiak, Sergei. Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis. United States. https://doi.org/10.1021/acs.nanolett.7b01704
Zhou, Liujiang, Zhuo, Zhiwen, Kou, Liangzhi, Du, Aijun, and Tretiak, Sergei. Tue .
"Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis". United States. https://doi.org/10.1021/acs.nanolett.7b01704. https://www.osti.gov/servlets/purl/1374357.
@article{osti_1374357,
title = {Computational Dissection of Two-Dimensional Rectangular Titanium Mononitride TiN: Auxetics and Promises for Photocatalysis},
author = {Zhou, Liujiang and Zhuo, Zhiwen and Kou, Liangzhi and Du, Aijun and Tretiak, Sergei},
abstractNote = {Recently, two-dimensional (2D) transition-metal nitrides have triggered an enormous interest for their tunable mechanical, optoelectronic, and magnetic properties, significantly enriching the family of 2D materials. Here, by using a broad range of first-principles calculations, we report a systematic study of 2D rectangular materials of titanium mononitride (TiN), exhibiting high energetic and thermal stability due to in-plane d–p orbital hybridization and synergetic out-of-plane electronic delocalization. The rectangular TiN monolayer also possesses enhanced auxeticity and ferroelasticity with an alternating order of Possion’s Ratios, stemming from the competitive interactions of intra- and inter- Ti—N chains. Such TiN nanosystem is a n-type metallic conductor with specific tunable pseudogaps. Halogenation of TiN monolayer downshifts the Fermi level, achieving the optical energy gap up to 1.85 eV for TiNCl(Br) sheet. Overall, observed electronic features suggest that the two materials are potential photocatalysts for water splitting application. Furthermore, these results extend emerging phenomena in a rich family 2D transition-metal-based materials and hint for a new platform for the next-generation functional nanomaterials.},
doi = {10.1021/acs.nanolett.7b01704},
journal = {Nano Letters},
number = 7,
volume = 17,
place = {United States},
year = {Tue Jun 06 00:00:00 EDT 2017},
month = {Tue Jun 06 00:00:00 EDT 2017}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 85 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides
journal, November 2012
- Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras
- Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712
The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets
journal, April 2013
- Chhowalla, Manish; Shin, Hyeon Suk; Eda, Goki
- Nature Chemistry, Vol. 5, Issue 4, p. 263-275
Transition Metal Dichalcogenides and Beyond: Synthesis, Properties, and Applications of Single- and Few-Layer Nanosheets
journal, December 2014
- Lv, Ruitao; Robinson, Joshua A.; Schaak, Raymond E.
- Accounts of Chemical Research, Vol. 48, Issue 1
Atomically Thin A New Direct-Gap Semiconductor
journal, September 2010
- Mak, Kin Fai; Lee, Changgu; Hone, James
- Physical Review Letters, Vol. 105, Issue 13, Article No.136805
Graphene-Like Two-Dimensional Materials
journal, January 2013
- Xu, Mingsheng; Liang, Tao; Shi, Minmin
- Chemical Reviews, Vol. 113, Issue 5, p. 3766-3798
Half-metallic YN 2 monolayer: dual spin filtering, dual spin diode and spin Seebeck effects
journal, January 2016
- Li, Jie; Gao, Guoying; Min, Yi
- Physical Chemistry Chemical Physics, Vol. 18, Issue 40
Atomically Thin Transition-Metal Dinitrides: High-Temperature Ferromagnetism and Half-Metallicity
journal, November 2015
- Wu, Fang; Huang, Chengxi; Wu, Haiping
- Nano Letters, Vol. 15, Issue 12
Strain-Induced Isostructural and Magnetic Phase Transitions in Monolayer MoN 2
journal, June 2016
- Wang, Yao; Wang, Shan-Shan; Lu, Yunhao
- Nano Letters, Vol. 16, Issue 7
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
Two-dimensional hydrogenated molybdenum and tungsten dinitrides MN 2 H 2 (M = Mo, W) as novel quantum spin hall insulators with high stability
journal, January 2017
- Liu, Peng-Fei; Zhou, Liujiang; Frauenheim, Thomas
- Nanoscale, Vol. 9, Issue 3
Two-Dimensional Rectangular and Honeycomb Lattices of NbN: Emergence of Piezoelectric and Photocatalytic Properties at Nanoscale
journal, December 2015
- Anand, Shashwat; Thekkepat, Krishnamohan; Waghmare, Umesh V.
- Nano Letters, Vol. 16, Issue 1
Two-dimensional hexagonal CrN with promising magnetic and optical properties: A theoretical prediction
journal, January 2017
- Kuklin, Artem V.; Kuzubov, Alexander A.; Kovaleva, Evgenia A.
- Nanoscale, Vol. 9, Issue 2
Electronic structures and optical properties of two-dimensional ScN and YN nanosheets
journal, March 2014
- Liu, Jian; Li, Xi-Bo; Zhang, Hui
- Journal of Applied Physics, Vol. 115, Issue 9
Prediction of the quantum spin Hall effect in monolayers of transition-metal carbides MC (M = Ti, Zr, Hf)
journal, September 2016
- Zhou, Liujiang; Shao, Bin; Shi, Wujun
- 2D Materials, Vol. 3, Issue 3
Two-Dimensional Tetragonal TiC Monolayer Sheet and Nanoribbons
journal, November 2012
- Zhang, Zhuhua; Liu, Xiaofei; Yakobson, Boris I.
- Journal of the American Chemical Society, Vol. 134, Issue 47
Band inversion and topological aspects in a TiNI monolayer
journal, January 2016
- Wang, Aizhu; Wang, Zhenhai; Du, Aijun
- Physical Chemistry Chemical Physics, Vol. 18, Issue 32
Single-layer Group-IVB nitride halides as promising photocatalysts
journal, January 2014
- Liu, Jian; Li, Xi-Bo; Wang, Da
- Journal of Materials Chemistry A, Vol. 2, Issue 19
Two-dimensional rectangular tantalum carbide halides TaCX (X = Cl, Br, I): novel large-gap quantum spin Hall insulators
journal, September 2016
- Zhou, Liujiang; Shi, Wujun; Sun, Yan
- 2D Materials, Vol. 3, Issue 3
Negative poisson’s ratio in single-layer black phosphorus
journal, August 2014
- Jiang, Jin-Wu; Park, Harold S.
- Nature Communications, Vol. 5, Issue 1
δ-Phosphorene: a two dimensional material with a highly negative Poisson's ratio
journal, January 2017
- Wang, Haidi; Li, Xingxing; Li, Pai
- Nanoscale, Vol. 9, Issue 2
Tinselenidene: a Two-dimensional Auxetic Material with Ultralow Lattice Thermal Conductivity and Ultrahigh Hole Mobility
journal, February 2016
- Zhang, Li-Chuan; Qin, Guangzhao; Fang, Wu-Zhang
- Scientific Reports, Vol. 6, Issue 1
Auxetic and Ferroelastic Borophane: A Novel 2D Material with Negative Possion’s Ratio and Switchable Dirac Transport Channels
journal, November 2016
- Kou, Liangzhi; Ma, Yandong; Tang, Chun
- Nano Letters, Vol. 16, Issue 12
Negative Poisson’s Ratio in Single-Layer Graphene Ribbons
journal, March 2016
- Jiang, Jin-Wu; Park, Harold S.
- Nano Letters, Vol. 16, Issue 4
Penta-graphene: A new carbon allotrope
journal, February 2015
- Zhang, Shunhong; Zhou, Jian; Wang, Qian
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 8
Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson’s ratio
journal, May 2016
- Wang, Yu; Li, Feng; Li, Yafei
- Nature Communications, Vol. 7, Issue 1
Pentagonal monolayer crystals of carbon, boron nitride, and silver azide
journal, September 2015
- Yagmurcukardes, M.; Sahin, H.; Kang, J.
- Journal of Applied Physics, Vol. 118, Issue 10
Novel Two-Dimensional Silicon Dioxide with in-Plane Negative Poisson’s Ratio
journal, January 2017
- Gao, Zhibin; Dong, Xiao; Li, Nianbei
- Nano Letters, Vol. 17, Issue 2
Intrinsic Ferroelasticity and/or Multiferroicity in Two-Dimensional Phosphorene and Phosphorene Analogues
journal, April 2016
- Wu, Menghao; Zeng, Xiao Cheng
- Nano Letters, Vol. 16, Issue 5
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 124, Issue 21
Hybrid functionals based on a screened Coulomb potential
journal, May 2003
- Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
- The Journal of Chemical Physics, Vol. 118, Issue 18
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
Electron-hole excitations and optical spectra from first principles
journal, August 2000
- Rohlfing, Michael; Louie, Steven G.
- Physical Review B, Vol. 62, Issue 8
BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012
- Deslippe, Jack; Samsonidze, Georgy; Strubbe, David A.
- Computer Physics Communications, Vol. 183, Issue 6
Truncation of periodic image interactions for confined systems
journal, June 2006
- Ismail-Beigi, Sohrab
- Physical Review B, Vol. 73, Issue 23
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986
- Hybertsen, Mark S.; Louie, Steven G.
- Physical Review B, Vol. 34, Issue 8, p. 5390-5413
Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium
journal, June 2009
- Cahangirov, S.; Topsakal, M.; Aktürk, E.
- Physical Review Letters, Vol. 102, Issue 23
Phonons in single-layer and few-layer MoS and WS
journal, October 2011
- Molina-Sánchez, A.; Wirtz, L.
- Physical Review B, Vol. 84, Issue 15
A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006
- Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes
- Computational Materials Science, Vol. 36, Issue 3
Three-Dimensional Metallic Boron Nitride
journal, November 2013
- Zhang, Shunhong; Wang, Qian; Kawazoe, Yoshiyuki
- Journal of the American Chemical Society, Vol. 135, Issue 48
Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
journal, July 2008
- Lee, C.; Wei, X.; Kysar, J. W.
- Science, Vol. 321, Issue 5887, p. 385-388
Elastic Properties of Freely Suspended MoS 2 Nanosheets
journal, January 2012
- Castellanos-Gomez, Andres; Poot, Menno; Steele, Gary A.
- Advanced Materials, Vol. 24, Issue 6
Two-Dimensional Phosphorus Porous Polymorphs with Tunable Band Gaps
journal, May 2016
- Zhuo, Zhiwen; Wu, Xiaojun; Yang, Jinlong
- Journal of the American Chemical Society, Vol. 138, Issue 22
Obtaining Two-Dimensional Electron Gas in Free Space without Resorting to Electron Doping: An Electride Based Design
journal, September 2014
- Zhao, Songtao; Li, Zhenyu; Yang, Jinlong
- Journal of the American Chemical Society, Vol. 136, Issue 38
Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: A first-principles density-functional theory study
journal, January 2010
- Topsakal, M.; Ciraci, S.
- Physical Review B, Vol. 81, Issue 2
�ber Nitridhalogenide des Titans und Zirkons
journal, October 1964
- Juza, Robert; Heners, J�rgen
- Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 332, Issue 3-4
SiC 2 Siligraphene and Nanotubes: Novel Donor Materials in Excitonic Solar Cells
journal, October 2013
- Zhou, Liu-Jiang; Zhang, Yong-Fan; Wu, Li-Ming
- Nano Letters, Vol. 13, Issue 11
SiC 7 siligraphene: a novel donor material with extraordinary sunlight absorption
journal, January 2016
- Dong, Huilong; Zhou, Liujiang; Frauenheim, Thomas
- Nanoscale, Vol. 8, Issue 13
Novel Excitonic Solar Cells in Phosphorene–TiO 2 Heterostructures with Extraordinary Charge Separation Efficiency
journal, May 2016
- Zhou, Liujiang; Zhang, Jin; Zhuo, Zhiwen
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 10
Computational Screening of 2D Materials for Photocatalysis
journal, March 2015
- Singh, Arunima K.; Mathew, Kiran; Zhuang, Houlong L.
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 6
Works referencing / citing this record:
Computational screening of MX ( M = Ga, Ge, Sn, In; X = As, Se) van der Waals heterostructures as suitable candidates for solar cells
journal, June 2019
- Wu, Qian; Wei, Wei; Li, Fengping
- Journal of Physics D: Applied Physics, Vol. 52, Issue 33
Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations
journal, August 2019
- Wei, Wei; Huang, Baibiao; Dai, Ying
- WIREs Computational Molecular Science, Vol. 10, Issue 3
Auxetic deformation of the weft-knitted Miura-ori fold
journal, September 2019
- Luan, Kun; West, Andre; DenHartog, Emiel
- Textile Research Journal, Vol. 90, Issue 5-6
Negative Poisson's ratio and high-mobility transport anisotropy in SiC 6 siligraphene
journal, January 2018
- Liu, Xiaobiao; Shao, Xiaofei; Yang, Bo
- Nanoscale, Vol. 10, Issue 4
Ferroelastic lattice rotation and band-gap engineering in quasi 2D layered-structure PdSe 2 under uniaxial stress
journal, January 2019
- Lei, Wen; Cai, Bo; Zhou, Huanfu
- Nanoscale, Vol. 11, Issue 25
Novel titanium nitride halide TiNX (X = F, Cl, Br) monolayers: potential materials for highly efficient excitonic solar cells
journal, January 2018
- Liang, Yan; Dai, Ying; Ma, Yandong
- Journal of Materials Chemistry A, Vol. 6, Issue 5
Strain-tunable CO 2 storage by black phosphorene and α-PC from combined first principles and molecular dynamics studies
journal, January 2019
- Song, Xiaohan; Liu, Yang; Yang, Yanmei
- Physical Chemistry Chemical Physics, Vol. 21, Issue 36
An organoferroelasticity driven by molecular conformational change
journal, January 2018
- Mir, Sajjad Husain; Takasaki, Yuichi; Takamizawa, Satoshi
- Physical Chemistry Chemical Physics, Vol. 20, Issue 7
Intriguing electronic insensitivity and high carrier mobility in monolayer hexagonal YN
journal, January 2018
- Zheng, Kai; Yang, Xibin; Cui, Heping
- Journal of Materials Chemistry C, Vol. 6, Issue 18
Two-dimensional ferroelastic semiconductors in single-layer indium oxygen halide InOY (Y = Cl/Br)
journal, January 2019
- Xu, Xilong; Ma, Yandong; Huang, Baibiao
- Physical Chemistry Chemical Physics, Vol. 21, Issue 14
A two-dimensional tetragonal yttrium nitride monolayer: a ferroelastic semiconductor with switchable anisotropic properties
journal, January 2018
- Xu, Bo; Xiang, Hui; Yin, Jiang
- Nanoscale, Vol. 10, Issue 1
Activated layered magnetism from bulk TiN
journal, December 2019
- Lin, Chiung-Yuan; Yang, Szu-Wen; Ou, Keng-Liang
- Physical Review Materials, Vol. 3, Issue 12
Controllability of coercive stress in organoferroelasticity by the incorporation of a bulky flipping moiety in molecular crystals
journal, January 2018
- Mir, Sajjad Husain; Takasaki, Yuichi; Engel, Emile R.
- CrystEngComm, Vol. 20, Issue 27
Highly negative Poisson's ratio in a flexible two-dimensional tungsten carbide monolayer
journal, January 2018
- Wu, Donghai; Wang, Shuaiwei; Zhang, Shouren
- Physical Chemistry Chemical Physics, Vol. 20, Issue 28
Two-dimensional materials with intrinsic auxeticity: progress and perspectives
journal, January 2019
- Peng, Rui; Ma, Yandong; Wu, Qian
- Nanoscale, Vol. 11, Issue 24
Auxetic metamaterials and structures: a review
journal, January 2018
- Ren, Xin; Das, Raj; Tran, Phuong
- Smart Materials and Structures, Vol. 27, Issue 2
Computational exploration of two-dimensional silicon diarsenide and germanium arsenide for photovoltaic applications
journal, January 2018
- Matta, Sri Kasi; Zhang, Chunmei; Jiao, Yalong
- Beilstein Journal of Nanotechnology, Vol. 9
Discovery of a ferroelastic topological insulator in a two-dimensional tetragonal lattice
journal, January 2019
- Ma, An-ning; Li, Sheng-shi; Zhang, Shu-feng
- Physical Chemistry Chemical Physics, Vol. 21, Issue 9
Computational methods for 2D materials: discovery, property characterization, and application design
journal, November 2017
- Paul, J. T.; Singh, A. K.; Dong, Z.
- Journal of Physics: Condensed Matter, Vol. 29, Issue 47
Analysis of the Deformation Behavior and Mechanical Properties of Slit‐Perforated Auxetic Metamaterials
journal, December 2018
- Mizzi, Luke; Grima, Joseph N.; Gatt, Ruben
- physica status solidi (b)
Designing half-metallic ferromagnetism by a new strategy: an example of superhalogen modified graphitic C 3 N 4
journal, January 2018
- Yao, Qiushi; Lu, Min; Du, Yongping
- Journal of Materials Chemistry C, Vol. 6, Issue 7
Computational exploration of two-dimensional silicon diarsenide and germanium arsenide for photovoltaic applications
journal, January 2018
- Matta, Sri Kasi; Zhang, Chunmei; Jiao, Yalong
- Beilstein Journal of Nanotechnology, Vol. 9