Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides

Refaely-Abramson, Sivan; Qiu, Diana Y.; Louie, Steven G.; Neaton, Jeffrey B.

doi:10.1103/PhysRevLett.121.167402

Title: Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides

Abstract

We study the effect of point-defect chalcogen vacancies on the optical properties of monolayer transition metal dichalcogenides using ab initio GW and Bethe-Salpeter equation calculations. We find that chalcogen vacancies introduce unoccupied in-gap states and occupied resonant defect states within the quasiparticle continuum of the valence band. These defect states give rise to a number of strongly bound defect excitons and hybridize with excitons of the pristine system, reducing the valley-selective circular dichroism. Our results suggest a pathway to tune spin-valley polarization and other optical properties through defect engineering.

Authors:

Refaely-Abramson, Sivan ^[1]; Qiu, Diana Y. ^[1]; Louie, Steven G. ^[1]; Neaton, Jeffrey B. ^[2]

Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Kavli Energy Nanosciences Inst. at Berkeley, CA (United States)

Publication Date:: Tue Oct 16 00:00:00 EDT 2018

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division (SC-22.2)

OSTI Identifier:: 1544189

Alternate Identifier(s):: OSTI ID: 1478571; OSTI ID: 1570228

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Journal Article: Accepted Manuscript

Journal Name:: Physical Review Letters

Additional Journal Information:: Journal Volume: 121; Journal Issue: 16; Journal ID: ISSN 0031-9007

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats


                    Refaely-Abramson, Sivan, Qiu, Diana Y., Louie, Steven G., and Neaton, Jeffrey B. Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides.  United States: N. p., 2018. 
        Web.  doi:10.1103/PhysRevLett.121.167402.

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                    Refaely-Abramson, Sivan, Qiu, Diana Y., Louie, Steven G., & Neaton, Jeffrey B. Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides.  United States.  https://doi.org/10.1103/PhysRevLett.121.167402

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                    Refaely-Abramson, Sivan, Qiu, Diana Y., Louie, Steven G., and Neaton, Jeffrey B. 2018.  
        "Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides".  United States.  https://doi.org/10.1103/PhysRevLett.121.167402.  https://www.osti.gov/servlets/purl/1544189.

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@article{osti_1544189,

  title        = {Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides},

  author       = {Refaely-Abramson, Sivan and Qiu, Diana Y. and Louie, Steven G. and Neaton, Jeffrey B.},

  abstractNote = {We study the effect of point-defect chalcogen vacancies on the optical properties of monolayer transition metal dichalcogenides using ab initio GW and Bethe-Salpeter equation calculations. We find that chalcogen vacancies introduce unoccupied in-gap states and occupied resonant defect states within the quasiparticle continuum of the valence band. These defect states give rise to a number of strongly bound defect excitons and hybridize with excitons of the pristine system, reducing the valley-selective circular dichroism. Our results suggest a pathway to tune spin-valley polarization and other optical properties through defect engineering.},

  doi          = {10.1103/PhysRevLett.121.167402},

  url          = {https://www.osti.gov/biblio/1544189},
  journal      = {Physical Review Letters},

  issn         = {0031-9007},

  number       = 16,

  volume       = 121,

  place        = {United States},

  year         = {Tue Oct 16 00:00:00 EDT 2018},

  month        = {Tue Oct 16 00:00:00 EDT 2018}

}

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FIG. 1: (a) Top and side view of 5×5 TMD supercells with one chalcogen vacancy. Vacancy sites are circled by a black dotted line. (b) left: isosurfaces of the occupied (bottom) and unoccupied (top) wavefunctions associated with the defect states in a 5×5 supercell of MoSe₂. Right: The quasiparticle bandstructuremore »

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arXiv
https://doi.org/10.48550/arxiv.cond-mat/0111019

Truncation of Periodic Image Interactions for Confined Systems
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Spin- and valley-polarized transport across line defects in monolayer MoS2
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Pulkin, Artem; Yazyev, Oleg V.
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Works referencing / citing this record:

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Advanced Optical Materials, Vol. 8, Issue 3
https://doi.org/10.1002/adom.201900533

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Klein, J.; Lorke, M.; Florian, M.
Nature Communications, Vol. 10, Issue 1
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Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides
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Physical Chemistry Chemical Physics, Vol. 21, Issue 47
https://doi.org/10.1039/c9cp05763c

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The Journal of Chemical Physics, Vol. 152, Issue 5
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arXiv
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Nonlinear dark-field imaging of 1D defects in monolayer dichalcogenides
text, January 2019

Carvalho, Bruno R.; Wang, Yuanxi; Fujisawa, Kazunori
arXiv
https://doi.org/10.48550/arxiv.1903.05139

Atomistic $T$-matrix theory of disordered 2D materials: Bound states, spectral properties, quasiparticle scattering, and transport
text, January 2019

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arXiv
https://doi.org/10.48550/arxiv.1911.00530

Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride
preprint, January 2020

Smart, Tyler J.; Li, Kejun; Xu, Junqing
arXiv
https://doi.org/10.48550/arxiv.2009.02830

Valley relaxation of resident electrons and holes in a monolayer semiconductor: Dependence on carrier density and the role of substrate-induced disorder
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Title: Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides

Abstract

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Figures / Tables:

Coupled Spin and Valley Physics in Monolayers of MoS 2 and Other Group-VI Dichalcogenides journal, May 2012

Effects of defects and impurities on the optical properties and the valley polarization in monolayer MoS2 journal, May 2015

Coulomb-hole summations and energies for G W calculations with limited number of empty orbitals: A modified static remainder approach journal, April 2013

Erratum: Optical Spectrum of MoS 2 : Many-Body Effects and Diversity of Exciton States [Phys. Rev. Lett. 111 , 216805 (2013)] journal, September 2015

Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe 2 Nanostructures journal, March 2015

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BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures journal, June 2012

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal, September 2009

Observation of Excitonic Rydberg States in Monolayer MoS 2 and WS 2 by Photoluminescence Excitation Spectroscopy journal, April 2015

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Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions journal, November 2016

Direct measurement of exciton valley coherence in monolayer WSe2 journal, February 2016

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal, October 1986

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Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH journal, April 2003

Optical Spectrum of MoS 2 : Many-Body Effects and Diversity of Exciton States journal, November 2013

First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators journal, September 1985

Truncation of periodic image interactions for confined systems journal, June 2006

Probing excitonic dark states in single-layer tungsten disulphide journal, August 2014

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

Chalcogen vacancies in monolayer transition metal dichalcogenides and Fermi level pinning at contacts journal, April 2015

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Nonanalyticity, Valley Quantum Phases, and Lightlike Exciton Dispersion in Monolayer Transition Metal Dichalcogenides: Theory and First-Principles Calculations journal, October 2015

Valley Carrier Dynamics in Monolayer Molybdenum Disulfide from Helicity-Resolved Ultrafast Pump–Probe Spectroscopy journal, November 2013

Defect-Induced Photoluminescence in Monolayer Semiconducting Transition Metal Dichalcogenides journal, January 2015

Metal-insulator transition in Kohn-Sham theory and quasiparticle theory journal, March 1989

Defect engineering of two-dimensional transition metal dichalcogenides journal, April 2016

Sulfur vacancies in monolayer MoS 2 and its electrical contacts journal, October 2013

Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides journal, September 2012

Valley-selective circular dichroism of monolayer molybdenum disulphide journal, January 2012

Single photon emitters in exfoliated WSe2 structures journal, May 2015

Dirac cones and Dirac saddle points of bright excitons in monolayer transition metal dichalcogenides journal, May 2014

Control of Exciton Valley Coherence in Transition Metal Dichalcogenide Monolayers journal, October 2016

Strong spin-orbit splitting and magnetism of point defect states in monolayer WS 2 journal, November 2016

Spin- and valley-polarized transport across line defects in monolayer MoS 2 journal, January 2016

Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor journal, August 2014

Native point defects in ZnO journal, October 2007

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

Tailoring Vacancies Far Beyond Intrinsic Levels Changes the Carrier Type and Optical Response in Monolayer MoSe 2− x Crystals journal, July 2016

Opto-valleytronic imaging of atomically thin semiconductors journal, January 2017

Screening and many-body effects in two-dimensional crystals: Monolayer MoS 2 journal, June 2016

Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound, charged and free excitons journal, September 2013

Optically initialized robust valley-polarized holes in monolayer WSe2 journal, November 2015

Native defects in bulk and monolayer MoS 2 from first principles journal, March 2015

Nonuniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality journal, January 2017

Electrically tunable excitonic light-emitting diodes based on monolayer WSe2 p–n junctions journal, March 2014

Atomically thin quantum light-emitting diodes journal, September 2016

Electronic and optical properties of vacancy defects in single-layer transition metal dichalcogenides journal, June 2017

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal, August 1965

Coupling of excitons and defect states in boron-nitride nanostructures journal, April 2011

Voltage-controlled quantum light from an atomically thin semiconductor journal, May 2015

Exciton Binding Energy of Monolayer WS2 journal, March 2015

Optical manipulation of valley pseudospin journal, September 2016

Single quantum emitters in monolayer semiconductors journal, May 2015

Exciton band structure of monolayer MoS 2 journal, February 2015

Strain-Induced Magnetism in Single-Layer MoS 2 : Origin and Manipulation journal, February 2015

First-principles calculations for point defects in solids journal, March 2014

Stability and electronic structures of native defects in single-layer MoS 2 journal, May 2014

Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS 2 journal, August 2018

Exploring atomic defects in molybdenum disulphide monolayers journal, February 2015

Electron-Hole Excitations in Semiconductors and Insulators journal, September 1998

Tightly bound trions in monolayer MoS2 journal, December 2012

A two-dimensional spin field-effect switch journal, November 2016

Gate-Controlled Spin-Valley Locking of Resident Carriers in WSe 2 Monolayers journal, September 2017

Defect-Tolerant Monolayer Transition Metal Dichalcogenides journal, March 2016

Intrinsic Structural Defects in Monolayer Molybdenum Disulfide journal, May 2013

Valleytronics in 2D materials journal, August 2016

Defect Structure of Localized Excitons in a WSe 2 Monolayer journal, July 2017

Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer WS 2 journal, August 2014

Systematic study of structural, electronic, and optical properties of atomic-scale defects in the two-dimensional transition metal dichalcogenides M X 2 ( M = Mo , W; X = S , Se, Te) journal, December 2015

Quasiparticle band structures and optical properties of strained monolayer MoS 2 and WS 2 journal, April 2013

Electron-hole excitations and optical spectra from first principles journal, August 2000

Control of valley polarization in monolayer MoS2 by optical helicity journal, June 2012

Valley polarization in MoS2 monolayers by optical pumping journal, June 2012

Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals journal, February 2020

Coupled Spin and Valley Physics in Monolayers of ${MoS}_{2}$ and Other Group-VI Dichalcogenides
journal, May 2012

Effects of defects and impurities on the optical properties and the valley polarization in monolayer MoS2
journal, May 2015

Coulomb-hole summations and energies for $G W$ calculations with limited number of empty orbitals: A modified static remainder approach
journal, April 2013

Erratum: Optical Spectrum of ${MoS}_{2}$ : Many-Body Effects and Diversity of Exciton States [Phys. Rev. Lett. 111 , 216805 (2013)]
journal, September 2015

Probing the Role of Interlayer Coupling and Coulomb Interactions on Electronic Structure in Few-Layer MoSe ₂ Nanostructures
journal, March 2015

Emerging Photoluminescence in Monolayer MoS₂
journal, April 2010

Spin and pseudospins in layered transition metal dichalcogenides
journal, April 2014

BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures
journal, June 2012

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

Observation of Excitonic Rydberg States in Monolayer MoS ₂ and WS ₂ by Photoluminescence Excitation Spectroscopy
journal, April 2015

Symmetry-forbidden intervalley scattering by atomic defects in monolayer transition-metal dichalcogenides
journal, December 2017

Speeding up GW Calculations to Meet the Challenge of Large Scale Quasiparticle Predictions
journal, November 2016

Direct measurement of exciton valley coherence in monolayer WSe2
journal, February 2016

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986

All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method
journal, March 2002

Implementation of an all-electron GW approximation based on the projector augmented wave method without plasmon pole approximation: Application to Si, SiC, AlAs, InAs, NaH, and KH
journal, April 2003

Optical Spectrum of ${MoS}_{2}$ : Many-Body Effects and Diversity of Exciton States
journal, November 2013

First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators
journal, September 1985

Truncation of periodic image interactions for confined systems
journal, June 2006

Probing excitonic dark states in single-layer tungsten disulphide
journal, August 2014

Atomically Thin ${MoS}_{2}$ A New Direct-Gap Semiconductor
journal, September 2010

Chalcogen vacancies in monolayer transition metal dichalcogenides and Fermi level pinning at contacts
journal, April 2015

Probing excitonic states in suspended two-dimensional semiconductors by photocurrent spectroscopy
journal, October 2014

Nonanalyticity, Valley Quantum Phases, and Lightlike Exciton Dispersion in Monolayer Transition Metal Dichalcogenides: Theory and First-Principles Calculations
journal, October 2015

Valley Carrier Dynamics in Monolayer Molybdenum Disulfide from Helicity-Resolved Ultrafast Pump–Probe Spectroscopy
journal, November 2013

Defect-Induced Photoluminescence in Monolayer Semiconducting Transition Metal Dichalcogenides
journal, January 2015

Metal-insulator transition in Kohn-Sham theory and quasiparticle theory
journal, March 1989

Defect engineering of two-dimensional transition metal dichalcogenides
journal, April 2016

Sulfur vacancies in monolayer MoS ₂ and its electrical contacts
journal, October 2013

Large excitonic effects in monolayers of molybdenum and tungsten dichalcogenides
journal, September 2012

Valley-selective circular dichroism of monolayer molybdenum disulphide
journal, January 2012

Single photon emitters in exfoliated WSe2 structures
journal, May 2015

Dirac cones and Dirac saddle points of bright excitons in monolayer transition metal dichalcogenides
journal, May 2014

Control of Exciton Valley Coherence in Transition Metal Dichalcogenide Monolayers
journal, October 2016

Strong spin-orbit splitting and magnetism of point defect states in monolayer ${WS}_{2}$
journal, November 2016

Spin- and valley-polarized transport across line defects in monolayer ${MoS}_{2}$
journal, January 2016

Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
journal, August 2014

Native point defects in ZnO
journal, October 2007

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

Tailoring Vacancies Far Beyond Intrinsic Levels Changes the Carrier Type and Optical Response in Monolayer MoSe _{2− x} Crystals
journal, July 2016

Opto-valleytronic imaging of atomically thin semiconductors
journal, January 2017

Screening and many-body effects in two-dimensional crystals: Monolayer ${MoS}_{2}$
journal, June 2016

Defects activated photoluminescence in two-dimensional semiconductors: interplay between bound, charged and free excitons
journal, September 2013

Optically initialized robust valley-polarized holes in monolayer WSe2
journal, November 2015

Native defects in bulk and monolayer ${MoS}_{2}$ from first principles
journal, March 2015

Nonuniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality
journal, January 2017

Electrically tunable excitonic light-emitting diodes based on monolayer WSe2 p–n junctions
journal, March 2014

Atomically thin quantum light-emitting diodes
journal, September 2016

Electronic and optical properties of vacancy defects in single-layer transition metal dichalcogenides
journal, June 2017

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
journal, August 1965

Coupling of excitons and defect states in boron-nitride nanostructures
journal, April 2011

Voltage-controlled quantum light from an atomically thin semiconductor
journal, May 2015

Exciton Binding Energy of Monolayer WS2
journal, March 2015

Optical manipulation of valley pseudospin
journal, September 2016

Single quantum emitters in monolayer semiconductors
journal, May 2015

Exciton band structure of monolayer ${MoS}_{2}$
journal, February 2015

Strain-Induced Magnetism in Single-Layer MoS ₂ : Origin and Manipulation
journal, February 2015

First-principles calculations for point defects in solids
journal, March 2014

Stability and electronic structures of native defects in single-layer ${MoS}_{2}$
journal, May 2014

Substrate screening effects on the quasiparticle band gap and defect charge transition levels in ${MoS}_{2}$
journal, August 2018

Exploring atomic defects in molybdenum disulphide monolayers
journal, February 2015

Electron-Hole Excitations in Semiconductors and Insulators
journal, September 1998

Tightly bound trions in monolayer MoS2
journal, December 2012

A two-dimensional spin field-effect switch
journal, November 2016

Gate-Controlled Spin-Valley Locking of Resident Carriers in ${WSe}_{2}$ Monolayers
journal, September 2017

Defect-Tolerant Monolayer Transition Metal Dichalcogenides
journal, March 2016

Intrinsic Structural Defects in Monolayer Molybdenum Disulfide
journal, May 2013

Valleytronics in 2D materials
journal, August 2016

Defect Structure of Localized Excitons in a ${WSe}_{2}$ Monolayer
journal, July 2017

Exciton Binding Energy and Nonhydrogenic Rydberg Series in Monolayer ${WS}_{2}$
journal, August 2014

Systematic study of structural, electronic, and optical properties of atomic-scale defects in the two-dimensional transition metal dichalcogenides $M X_{2}$ ( $M = Mo$ , W; $X = S$ , Se, Te)
journal, December 2015

Quasiparticle band structures and optical properties of strained monolayer MoS $_{2}$ and WS $_{2}$
journal, April 2013

Electron-hole excitations and optical spectra from first principles
journal, August 2000

Control of valley polarization in monolayer MoS2 by optical helicity
journal, June 2012

Valley polarization in MoS2 monolayers by optical pumping
journal, June 2012

Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals
journal, February 2020

Atomically thin quantum light-emitting diodes
text, January 2016

Coupling of excitons and defect states in boron-nitride nanostructures
text, January 2011

Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach
text, January 2012

Valley Carrier Dynamics in Monolayer Molybdenum Disulphide from Helicity Resolved Ultrafast Pump-probe Spectroscopy
text, January 2013