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Title: Giant tunable Rashba spin splitting in a two-dimensional BiSb monolayer and in BiSb/AlN heterostructures

Abstract

The search for novel two-dimensional giant Rashba semiconductors is a crucial step in the development of the forth coming nanospintronic technology. Using first-principles calculations, we study a stable two-dimension alcrystal phase of BiSb having buckled honeycomb lattice geometry, which is yet unexplored. The phonon, room temperature molecular dynamics, and elastic constant calculations verify the dynamical and mechanical stability of the monolayer at 0 K and at room temperature. The calculated electronic band structure reveals the direct bandgap semiconducting nature of a BiSb monolayer with the presence of a highly mobile two-dimensional electron gas(2DEG) near the Fermi level. Inclusion of spin-orbit coupling yields the giant Rashba spin-splitting of a 2DEG near the Fermi level. The calculated Rashba energy and Rashba splitting constant are 13 meV and 2.3 eVÅ, respectively,which are amongst the largest yet known Rashba spin splitting parameters in 2D materials. In our work, we demonstrate that the strength of the Rashba spin splitting can be significantly tuned by applying in-plane biaxial strain on the BiSb monolayer. The presence of the giant Rashba spin splitting together with the large electronic band gap(1.6 eV) makes this system of peculiar interest for optoelectronics applications. Furthermore, we study the electronic properties of BiSb/AlNmore » heterostructures having a lattice mismatch of 1.3% at the interface. Our results suggest that a BiSb monolayer and BiSb/AlN heterostructure systems could be potentially used to develop highly efficient spin field-effect transistors, optoelectronics, and nanospintronic devices. Thus, this comprehensive studyof two-dimensional BiSb systems can expand the range of possible applications in future spintronic technology.« less

Authors:
 [1];  [1]
  1. West Virginia Univ., Morgantown, WV (United States)
Publication Date:
Research Org.:
West Virginia Univ., Morgantown, WV (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1593756
Alternate Identifier(s):
OSTI ID: 1353133
Grant/Contract Number:  
SC0016176; OCI-1053575; DMREF-NSF-1434897
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 95; Journal Issue: 16; 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; Spin-orbit coupling; Density functional theory

Citation Formats

Singh, Sobhit, and Romero, Aldo H. Giant tunable Rashba spin splitting in a two-dimensional BiSb monolayer and in BiSb/AlN heterostructures. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.95.165444.
Singh, Sobhit, & Romero, Aldo H. Giant tunable Rashba spin splitting in a two-dimensional BiSb monolayer and in BiSb/AlN heterostructures. United States. doi:10.1103/PhysRevB.95.165444.
Singh, Sobhit, and Romero, Aldo H. Tue . "Giant tunable Rashba spin splitting in a two-dimensional BiSb monolayer and in BiSb/AlN heterostructures". United States. doi:10.1103/PhysRevB.95.165444. https://www.osti.gov/servlets/purl/1593756.
@article{osti_1593756,
title = {Giant tunable Rashba spin splitting in a two-dimensional BiSb monolayer and in BiSb/AlN heterostructures},
author = {Singh, Sobhit and Romero, Aldo H.},
abstractNote = {The search for novel two-dimensional giant Rashba semiconductors is a crucial step in the development of the forth coming nanospintronic technology. Using first-principles calculations, we study a stable two-dimension alcrystal phase of BiSb having buckled honeycomb lattice geometry, which is yet unexplored. The phonon, room temperature molecular dynamics, and elastic constant calculations verify the dynamical and mechanical stability of the monolayer at 0 K and at room temperature. The calculated electronic band structure reveals the direct bandgap semiconducting nature of a BiSb monolayer with the presence of a highly mobile two-dimensional electron gas(2DEG) near the Fermi level. Inclusion of spin-orbit coupling yields the giant Rashba spin-splitting of a 2DEG near the Fermi level. The calculated Rashba energy and Rashba splitting constant are 13 meV and 2.3 eVÅ, respectively,which are amongst the largest yet known Rashba spin splitting parameters in 2D materials. In our work, we demonstrate that the strength of the Rashba spin splitting can be significantly tuned by applying in-plane biaxial strain on the BiSb monolayer. The presence of the giant Rashba spin splitting together with the large electronic band gap(1.6 eV) makes this system of peculiar interest for optoelectronics applications. Furthermore, we study the electronic properties of BiSb/AlN heterostructures having a lattice mismatch of 1.3% at the interface. Our results suggest that a BiSb monolayer and BiSb/AlN heterostructure systems could be potentially used to develop highly efficient spin field-effect transistors, optoelectronics, and nanospintronic devices. Thus, this comprehensive studyof two-dimensional BiSb systems can expand the range of possible applications in future spintronic technology.},
doi = {10.1103/PhysRevB.95.165444},
journal = {Physical Review B},
number = 16,
volume = 95,
place = {United States},
year = {2017},
month = {4}
}

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Works referenced in this record:

Spin texture induced by oxygen vacancies in strontium perovskite (001) surfaces: A theoretical comparison between SrTiO 3 and SrHfO 3
journal, January 2016


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
  • DOI: 10.1103/PhysRevLett.77.3865

Strain engineering of WS 2 , WSe 2 , and WTe 2
journal, January 2014

  • Amin, B.; Kaloni, T. P.; Schwingenschlögl, U.
  • RSC Advances, Vol. 4, Issue 65
  • DOI: 10.1039/C4RA06378C

New Method for High-Accuracy Determination of the Fine-Structure Constant Based on Quantized Hall Resistance
journal, August 1980


Ideal two-dimensional systems with a gain Rashba-type spin splitting: SrFBiS 2 and BiOBiS 2 nanosheets
journal, January 2014

  • Ma, Yandong; Dai, Ying; Yin, Na
  • J. Mater. Chem. C, Vol. 2, Issue 40
  • DOI: 10.1039/C4TC01394H

Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional
journal, July 2004

  • Heyd, Jochen; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192
  • DOI: 10.1063/1.1760074

Giant Spin Splitting through Surface Alloying
journal, May 2007


Phonon band structure and interatomic force constants for bismuth: Crucial role of spin-orbit interaction
journal, September 2007


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
  • DOI: 10.1063/1.1564060

Mechanical properties of graphene and boronitrene
journal, March 2012


Effect of the Spin-Orbit Interaction on the Thermodynamic Properties of Crystals: Specific Heat of Bismuth
journal, October 2007


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials
journal, February 2011


A first principles investigation of the mechanical properties of g-ZnO: The graphene-like hexagonal zinc oxide monolayer
journal, February 2013


Stable, Single-Layer MX 2 Transition-Metal Oxides and Dichalcogenides in a Honeycomb-Like Structure
journal, April 2012

  • Ataca, C.; Şahin, H.; Ciraci, S.
  • The Journal of Physical Chemistry C, Vol. 116, Issue 16
  • DOI: 10.1021/jp212558p

Spin-orbit–induced spin splittings in polar transition metal dichalcogenide monolayers
journal, June 2013


Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors
journal, October 2011


Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009


Electric Field- and Strain-Induced Rashba Effect in Hybrid Halide Perovskites
journal, September 2016

  • Leppert, Linn; Reyes-Lillo, Sebastian E.; Neaton, Jeffrey B.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 18
  • DOI: 10.1021/acs.jpclett.6b01794

Majorana Fermions and Non-Abelian Statistics in Three Dimensions
journal, January 2010


Controlling non-Abelian statistics of Majorana fermions in semiconductor nanowires
journal, September 2011


Strain effects on borophene: ideal strength, negative Possion’s ratio and phonon instability
journal, July 2016


Generic New Platform for Topological Quantum Computation Using Semiconductor Heterostructures
journal, January 2010


Atomically Thin MoS2 A New Direct-Gap Semiconductor
journal, September 2010


Fermi Surface of Bi(111) Measured by Photoemission Spectroscopy
journal, October 2001


Anharmonic Decay of Optical Phonons
journal, August 1966


Atomically thin binary V–V compound semiconductor: a first-principles study
journal, January 2016

  • Yu, Weiyang; Niu, Chun-Yao; Zhu, Zhili
  • Journal of Materials Chemistry C, Vol. 4, Issue 27
  • DOI: 10.1039/C6TC01505K

Class of Rashba ferroelectrics in hexagonal semiconductors
journal, December 2015


Monolayer II-VI semiconductors: A first-principles prediction
journal, September 2015


Observation of topological transition of Fermi surface from a spindle torus to a torus in bulk Rashba spin-split BiTeCl
journal, July 2015


Giant Rashba-type spin splitting in bulk BiTeI
journal, June 2011

  • Ishizaka, K.; Bahramy, M. S.; Murakawa, H.
  • Nature Materials, Vol. 10, Issue 7
  • DOI: 10.1038/nmat3051

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Ir(111) Surface State with Giant Rashba Splitting Persists under Graphene in Air
journal, February 2012


Rashba Effect and Carrier Mobility in Hybrid Organic–Inorganic Perovskites
journal, July 2016


Origin of giant bulk Rashba splitting: Application to BiTeI
journal, July 2011


Strong Spin-Orbit Splitting on Bi Surfaces
journal, July 2004


Investigation of novel crystal structures of Bi–Sb binaries predicted using the minima hopping method
journal, January 2016

  • Singh, Sobhit; Ibarra-Hernández, Wilfredo; Valencia-Jaime, Irais
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 43
  • DOI: 10.1039/C6CP05401C

Quantized Hall Conductance in a Two-Dimensional Periodic Potential
journal, August 1982


Prediction and control of spin polarization in a Weyl semimetallic phase of BiSb
journal, October 2016


Electric Control of the Giant Rashba Effect in Bulk GeTe
journal, October 2012

  • Di Sante, Domenico; Barone, Paolo; Bertacco, Riccardo
  • Advanced Materials, Vol. 25, Issue 4
  • DOI: 10.1002/adma.201203199

Rashba-Dresselhaus spin-splitting in the bulk ferroelectric oxide BiAlO 3
journal, June 2016

  • da Silveira, Luiz Gustavo Davanse; Barone, Paolo; Picozzi, Silvia
  • Physical Review B, Vol. 93, Issue 24
  • DOI: 10.1103/PhysRevB.93.245159

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


A review on the flexural mode of graphene: lattice dynamics, thermal conduction, thermal expansion, elasticity and nanomechanical resonance
journal, January 2015


Inhomogeneous Electron Gas
journal, November 1964


Hot carrier solar cells: Principles, materials and design
journal, September 2010

  • König, D.; Casalenuovo, K.; Takeda, Y.
  • Physica E: Low-dimensional Systems and Nanostructures, Vol. 42, Issue 10
  • DOI: 10.1016/j.physe.2009.12.032

A first-principles study of the mechanical properties of g-GeC
journal, September 2013


Dynamical Origin of the Rashba Effect in Organohalide Lead Perovskites: A Key to Suppressed Carrier Recombination in Perovskite Solar Cells?
journal, April 2016

  • Etienne, Thibaud; Mosconi, Edoardo; De Angelis, Filippo
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 9
  • DOI: 10.1021/acs.jpclett.6b00564

k -asymmetric spin splitting at the interface between transition metal ferromagnets and heavy metals
journal, May 2016


Emergence of Dirac and quantum spin Hall states in fluorinated monolayer As and AsSb
journal, January 2016


Fault-tolerant quantum computation by anyons
journal, January 2003


Tunable Rashba Effect in Two-Dimensional LaOBiS 2 Films: Ultrathin Candidates for Spin Field Effect Transistors
journal, October 2013

  • Liu, Qihang; Guo, Yuzheng; Freeman, Arthur J.
  • Nano Letters, Vol. 13, Issue 11
  • DOI: 10.1021/nl4027346

Spin Splitting of an Au(111) Surface State Band Observed with Angle Resolved Photoelectron Spectroscopy
journal, October 1996


Engineering relativistic effects in ferroelectric SnTe
journal, October 2014


Majorana fermions in a tunable semiconductor device
journal, March 2010


Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
journal, February 2013


Specific heat of Sb: Isotopic and spin-orbit effects from measurements and ab initio calculations
journal, February 2008


Zero-bias peaks and splitting in an Al–InAs nanowire topological superconductor as a signature of Majorana fermions
journal, November 2012

  • Das, Anindya; Ronen, Yuval; Most, Yonatan
  • Nature Physics, Vol. 8, Issue 12
  • DOI: 10.1038/nphys2479

Theory of spin-orbit coupling at LaAlO 3 /SrTiO 3 interfaces and SrTiO 3 surfaces
journal, April 2013


First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures
journal, October 2008


Non-Abelian quantum order in spin-orbit-coupled semiconductors: Search for topological Majorana particles in solid-state systems
journal, December 2010


Effect of hydrostatic pressure on the thermoelectric properties of Bi 2 Te 3
journal, December 2014

  • Ibarra-Hernández, Wilfredo; Verstraete, Matthieu J.; Raty, Jean-Yves
  • Physical Review B, Vol. 90, Issue 24
  • DOI: 10.1103/PhysRevB.90.245204

Gate Control of Spin-Orbit Interaction in an Inverted I n 0.53 G a 0.47 As/I n 0.52 A l 0.48 As Heterostructure
journal, February 1997


Tunable Rashba Spin-Orbit Interaction at Oxide Interfaces
journal, March 2010


    Works referencing / citing this record:

    Intrinsic persistent spin helix state in two-dimensional group-IV monochalcogenide M X monolayers ( M = Sn or Ge and X = S , Se, or Te)
    journal, September 2019