Two-dimensional lateral GaN/SiC heterostructures: First-principles studies of electronic and magnetic properties
Abstract
We study the electronic and magnetic structures of quasi-one-dimensional interfaces along the zigzag direction in two-dimensional GaN/SiC heterostructures using first-principles calculations. Four representative heterostructures with six inequivalent interfaces are discussed in detail. Our results indicate that a bulk electric field will develop only when both interfaces feature no gap states and the total net charge at interfaces are of opposite sign. All the geometries studied exhibit an intriguing quasi-one-dimensional conductor character, of which three show finite nonzero magnetic moment. Furthermore, the magnetic moment in one of the systems can be tuned by applying an electric field along the normal direction of monolayer indicating a strong magnetoelectric coupling. Our analysis shows that the magnetization at the interfaces is closely related to the density of states at the Fermi level due to the Stoner instability, and the ribbon-width-dependent magnetization for different geometries implies the existence of an in-bulk electric field.
- Authors:
-
- Xi'an Shiyou Univ., Shaanxi (China); Univ. of Florida, Gainesville, FL (United States)
- Univ. of Florida, Gainesville, FL (United States)
- Publication Date:
- Research Org.:
- Univ. of Florida, Gainesville, FL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1535842
- Alternate Identifier(s):
- OSTI ID: 1338106
- Grant/Contract Number:
- FG02-02ER45995
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review B
- Additional Journal Information:
- Journal Volume: 95; Journal Issue: 4; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials Science; Physics; Electronic structure; Solid-solid interfaces
Citation Formats
Chen, Guo-Xiang, Li, Xiang-Guo, Wang, Yun-Peng, Fry, James N., and Cheng, Hai-Ping. Two-dimensional lateral GaN/SiC heterostructures: First-principles studies of electronic and magnetic properties. United States: N. p., 2017.
Web. doi:10.1103/physrevb.95.045302.
Chen, Guo-Xiang, Li, Xiang-Guo, Wang, Yun-Peng, Fry, James N., & Cheng, Hai-Ping. Two-dimensional lateral GaN/SiC heterostructures: First-principles studies of electronic and magnetic properties. United States. https://doi.org/10.1103/physrevb.95.045302
Chen, Guo-Xiang, Li, Xiang-Guo, Wang, Yun-Peng, Fry, James N., and Cheng, Hai-Ping. Tue .
"Two-dimensional lateral GaN/SiC heterostructures: First-principles studies of electronic and magnetic properties". United States. https://doi.org/10.1103/physrevb.95.045302. https://www.osti.gov/servlets/purl/1535842.
@article{osti_1535842,
title = {Two-dimensional lateral GaN/SiC heterostructures: First-principles studies of electronic and magnetic properties},
author = {Chen, Guo-Xiang and Li, Xiang-Guo and Wang, Yun-Peng and Fry, James N. and Cheng, Hai-Ping},
abstractNote = {We study the electronic and magnetic structures of quasi-one-dimensional interfaces along the zigzag direction in two-dimensional GaN/SiC heterostructures using first-principles calculations. Four representative heterostructures with six inequivalent interfaces are discussed in detail. Our results indicate that a bulk electric field will develop only when both interfaces feature no gap states and the total net charge at interfaces are of opposite sign. All the geometries studied exhibit an intriguing quasi-one-dimensional conductor character, of which three show finite nonzero magnetic moment. Furthermore, the magnetic moment in one of the systems can be tuned by applying an electric field along the normal direction of monolayer indicating a strong magnetoelectric coupling. Our analysis shows that the magnetization at the interfaces is closely related to the density of states at the Fermi level due to the Stoner instability, and the ribbon-width-dependent magnetization for different geometries implies the existence of an in-bulk electric field.},
doi = {10.1103/physrevb.95.045302},
journal = {Physical Review B},
number = 4,
volume = 95,
place = {United States},
year = {Tue Jan 03 00:00:00 EST 2017},
month = {Tue Jan 03 00:00:00 EST 2017}
}
Web of Science
Works referenced in this record:
Monolayer honeycomb structures of group-IV elements and III-V binary compounds: First-principles calculations
journal, October 2009
- Şahin, H.; Cahangirov, S.; Topsakal, M.
- Physical Review B, Vol. 80, Issue 15
Ferromagnetism
journal, January 1947
- S., Edmund C. Stoner F. R.
- Reports on Progress in Physics, Vol. 11, Issue 1
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
Ferromagnetic and antiferromagnetic properties of the semihydrogenated SiC sheet
journal, April 2010
- Xu, B.; Yin, J.; Xia, Y. D.
- Applied Physics Letters, Vol. 96, Issue 14
The feasibility of tunable p-type Mg doping in a GaN monolayer nanosheet
journal, December 2013
- Xia, Congxin; Peng, Yuting; Wei, Shuyi
- Acta Materialia, Vol. 61, Issue 20
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Surfactant effect of gallium during molecular-beam epitaxy of GaN on AlN (0001)
journal, October 2001
- Mula, Guido; Adelmann, C.; Moehl, S.
- Physical Review B, Vol. 64, Issue 19
Magnetoelectric Assisted 180° Magnetization Switching for Electric Field Addressable Writing in Magnetoresistive Random-Access Memory
journal, July 2014
- Wang, Zhiguang; Zhang, Yue; Wang, Yaojin
- ACS Nano, Vol. 8, Issue 8
Large‐band‐gap SiC, III‐V nitride, and II‐VI ZnSe‐based semiconductor device technologies
journal, August 1994
- Morkoç, H.; Strite, S.; Gao, G. B.
- Journal of Applied Physics, Vol. 76, Issue 3
Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004
- Novoselov, K. S.
- Science, Vol. 306, Issue 5696, p. 666-669
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
Carrier-mediated magnetoelectricity in complex oxide heterostructures
journal, December 2007
- Rondinelli, James M.; Stengel, Massimiliano; Spaldin, Nicola A.
- Nature Nanotechnology, Vol. 3, Issue 1
Tunable Magnetism in a Nonmetal-Substituted ZnO Monolayer: A First-Principles Study
journal, May 2012
- Guo, Hongyan; Zhao, Yu; Lu, Ning
- The Journal of Physical Chemistry C, Vol. 116, Issue 20
One-dimensional half-metallic interfaces of two-dimensional honeycomb insulators
journal, October 2013
- Bristowe, N. C.; Stengel, Massimiliano; Littlewood, P. B.
- Physical Review B, Vol. 88, Issue 16
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
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Polar discontinuities and 1D interfaces in monolayered materials
journal, December 2015
- Martinez-Gordillo, Rafael; Pruneda, Miguel
- Progress in Surface Science, Vol. 90, Issue 4
Tailoring band gap in GaN sheet by chemical modification and electric field: Ab initio calculations
journal, January 2011
- Chen, Qian; Hu, Hong; Chen, Xiaojie
- Applied Physics Letters, Vol. 98, Issue 5
In-plane heterostructures of graphene and hexagonal boron nitride with controlled domain sizes
journal, January 2013
- Liu, Zheng; Ma, Lulu; Shi, Gang
- Nature Nanotechnology, Vol. 8, Issue 2
First-principles investigation of ferroelectricity in perovskite compounds
journal, March 1994
- King-Smith, R. D.; Vanderbilt, David
- Physical Review B, Vol. 49, Issue 9
Boron Nitride Nanotubes and Nanosheets
journal, May 2010
- Golberg, Dmitri; Bando, Yoshio; Huang, Yang
- ACS Nano, Vol. 4, Issue 6
Structural and antireflective characteristics of catalyst-free GaN nanostructures on GaN/sapphire template for solar cell applications
journal, April 2010
- Park, C. Y.; Lim, J. M.; Yu, J. S.
- Applied Physics Letters, Vol. 96, Issue 15
Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag(111)
journal, December 2013
- Tsipas, P.; Kassavetis, S.; Tsoutsou, D.
- Applied Physics Letters, Vol. 103, Issue 25
Single-crystal gallium nitride nanotubes
journal, April 2003
- Goldberger, Joshua; He, Rongrui; Zhang, Yanfeng
- Nature, Vol. 422, Issue 6932
Berry-phase theory of polar discontinuities at oxide-oxide interfaces
journal, December 2009
- Stengel, Massimiliano; Vanderbilt, David
- Physical Review B, Vol. 80, Issue 24
Candela‐class high‐brightness InGaN/AlGaN double‐heterostructure blue‐light‐emitting diodes
journal, March 1994
- Nakamura, Shuji; Mukai, Takashi; Senoh, Masayuki
- Applied Physics Letters, Vol. 64, Issue 13, p. 1687-1689
Graphitic Nanofilms as Precursors to Wurtzite Films: Theory
journal, February 2006
- Freeman, Colin L.; Claeyssens, Frederik; Allan, Neil L.
- Physical Review Letters, Vol. 96, Issue 6
The Roles of Structural Imperfections in InGaN-Based Blue Light-Emitting Diodes and Laser Diodes
journal, August 1998
- Nakamura, S.
- Science, Vol. 281, Issue 5379
Electronic structures of SiC nanoribbons
journal, November 2008
- Sun, Lian; Li, Yafei; Li, Zhenyu
- The Journal of Chemical Physics, Vol. 129, Issue 17
Giant sharp and persistent converse magnetoelectric effects in multiferroic epitaxial heterostructures
journal, April 2007
- Eerenstein, W.; Wiora, M.; Prieto, J. L.
- Nature Materials, Vol. 6, Issue 5
First-principles simulations of a graphene-based field-effect transistor
journal, June 2015
- Wang, Yun-Peng; Cheng, Hai-Ping
- Physical Review B, Vol. 91, Issue 24
Complete composition tunability of InGaN nanowires using a combinatorial approach
journal, October 2007
- Kuykendall, Tevye; Ulrich, Philipp; Aloni, Shaul
- Nature Materials, Vol. 6, Issue 12
Ultrathin SnS2 nanosheets with exposed {001} facets and enhanced photocatalytic properties
journal, March 2014
- Wei, Renjie; Hu, Juncheng; Zhou, Tengfei
- Acta Materialia, Vol. 66
Synthesis of Large-Area MoS2 Atomic Layers with Chemical Vapor Deposition
journal, March 2012
- Lee, Yi-Hsien; Zhang, Xin-Quan; Zhang, Wenjing
- Advanced Materials, Vol. 24, Issue 17, p. 2320-2325
Electronic Structures and Magnetic Properties of GaN Sheets and Nanoribbons
journal, June 2010
- Li, Haiming; Dai, Jun; Li, Jiong
- The Journal of Physical Chemistry C, Vol. 114, Issue 26
Magnetoelectric hysteresis loops in Cr O at room temperature
journal, May 2013
- Iyama, Ayato; Kimura, Tsuyoshi
- Physical Review B, Vol. 87, Issue 18
First-principles study on electronic structures and magnetic properties of AlN nanosheets and nanoribbons
journal, February 2012
- Zhang, Chang-wen
- Journal of Applied Physics, Vol. 111, Issue 4
Electrically driven magnetism on a Pd thin film
journal, February 2010
- Sun, Y.; Burton, J. D.; Tsymbal, E. Y.
- Physical Review B, Vol. 81, Issue 6
Control of GaN surface morphologies using plasma-assisted molecular beam epitaxy
journal, August 2000
- Heying, B.; Averbeck, R.; Chen, L. F.
- Journal of Applied Physics, Vol. 88, Issue 4
Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994
- Blöchl, Peter E.; Jepsen, O.; Andersen, O. K.
- Physical Review B, Vol. 49, Issue 23
Engineering polar discontinuities in honeycomb lattices
journal, October 2014
- Gibertini, Marco; Pizzi, Giovanni; Marzari, Nicola
- Nature Communications, Vol. 5, Issue 1
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
journal, March 2006
- Otani, M.; Sugino, O.
- Physical Review B, Vol. 73, Issue 11
Nitride-based semiconductors for blue and green light-emitting devices
journal, March 1997
- Ponce, F. A.; Bour, D. P.
- Nature, Vol. 386, Issue 6623
Light-Emitting Two-Dimensional Ultrathin Silicon Carbide
journal, February 2012
- Lin, S. S.
- The Journal of Physical Chemistry C, Vol. 116, Issue 6
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Works referencing / citing this record:
Electronic and magnetic properties of the one-dimensional interfaces of two-dimensional lateral GeC/BP heterostructures
journal, January 2019
- Wang, Hao; Wei, Wei; Li, Fengping
- Physical Chemistry Chemical Physics, Vol. 21, Issue 17
Fundamentals, progress, and future directions of nitride-based semiconductors and their composites in two-dimensional limit: A first-principles perspective to recent synthesis
journal, March 2018
- Kecik, D.; Onen, A.; Konuk, M.
- Applied Physics Reviews, Vol. 5, Issue 1
Structural and electronic properties of III-nitride nanoribbons
journal, November 2018
- Li, Xiaobao; Wu, Xiang; Zhou, Huanlin
- Journal of Applied Physics, Vol. 124, Issue 17