Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation

Kryjevski, Andrei; Mihaylov, Deyan; Kilina, Svetlana; Kilin, Dmitri

doi:10.1063/1.4997048

Title: Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation

Abstract

We use a Boltzmann transport equation (BE) to study time evolution of a photo-excited state in a nanoparticle including phonon-mediated exciton relaxation and the multiple exciton generation (MEG) processes, such as exciton-to-biexciton multiplication and biexciton-to-exciton recombination. BE collision integrals are computed using Kadanoff-Baym-Keldysh many-body perturbation theory based on density functional theory simulations, including exciton effects. We compute internal quantum efficiency (QE), which is the number of excitons generated from an absorbed photon in the course of the relaxation. We apply this approach to chiral single-wall carbon nanotubes (SWCNTs), such as (6,2) and (6,5). We predict efficient MEG in the (6,2) and (6,5) SWCNTs within the solar spectrum range starting at the 2Eg energy threshold and with QE reaching ~1.6 at about 3Eg, where Eg is the electronic gap.

Authors:

^[1]; Mihaylov, Deyan ^[1]; Kilina, Svetlana ^[1]; Kilin, Dmitri ^[1]

North Dakota State Univ., Fargo, ND (United States)

Publication Date:: Fri Oct 20 00:00:00 EDT 2017

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1497879

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 147; Journal Issue: 15; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats


                    Kryjevski, Andrei, Mihaylov, Deyan, Kilina, Svetlana, and Kilin, Dmitri. Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4997048.

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                    Kryjevski, Andrei, Mihaylov, Deyan, Kilina, Svetlana, & Kilin, Dmitri. Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation.  United States.  https://doi.org/10.1063/1.4997048

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                    Kryjevski, Andrei, Mihaylov, Deyan, Kilina, Svetlana, and Kilin, Dmitri. Fri .  
"Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation".  United States.  https://doi.org/10.1063/1.4997048.  https://www.osti.gov/servlets/purl/1497879.

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@article{osti_1497879,

  title        = {Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation},

  author       = {Kryjevski, Andrei and Mihaylov, Deyan and Kilina, Svetlana and Kilin, Dmitri},

  abstractNote = {We use a Boltzmann transport equation (BE) to study time evolution of a photo-excited state in a nanoparticle including phonon-mediated exciton relaxation and the multiple exciton generation (MEG) processes, such as exciton-to-biexciton multiplication and biexciton-to-exciton recombination. BE collision integrals are computed using Kadanoff-Baym-Keldysh many-body perturbation theory based on density functional theory simulations, including exciton effects. We compute internal quantum efficiency (QE), which is the number of excitons generated from an absorbed photon in the course of the relaxation. We apply this approach to chiral single-wall carbon nanotubes (SWCNTs), such as (6,2) and (6,5). We predict efficient MEG in the (6,2) and (6,5) SWCNTs within the solar spectrum range starting at the 2Eg energy threshold and with QE reaching ~1.6 at about 3Eg, where Eg is the electronic gap.},

  doi          = {10.1063/1.4997048},

  journal      = {Journal of Chemical Physics},

  number       = 15,

  volume       = 147,

  place        = {United States},

  year         = {Fri Oct 20 00:00:00 EDT 2017},

  month        = {Fri Oct 20 00:00:00 EDT 2017}

}

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https://doi.org/10.1063/1.4997048

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Figure 1: Typical Feynman diagrams for the Σ$^{+-}$ describing exciton-phonon coupling. Shown in (a) and (b) are the one- and two-phonon processes, respectively. Thin solid lines stand for the KS state propagators, thick solid lines depict excitons, and dashed lines depict phonons. The +- contributions obtain when + and aremore »

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Works referencing / citing this record:

Optical properties of semiconducting zigzag carbon nanotubes with and without defects
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Mu, Jinglin; Ma, Yuchen; Liu, Huichun
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Similar Records

Title: Multiple exciton generation in chiral carbon nanotubes: Density functional theory based computation

Abstract

Citation Formats

Figures / Tables:

Impact excitation by hot carriers in carbon nanotubes journal, September 2006

Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes journal, February 2004

Real-time observation of nonlinear coherent phonon dynamics in single-walled carbon nanotubes journal, July 2006

Peak External Photocurrent Quantum Efficiency Exceeding 100% via MEG in a Quantum Dot Solar Cell journal, December 2011

Two-Dimensional Electronic Spectroscopy Reveals the Dynamics of Phonon-Mediated Excitation Pathways in Semiconducting Single-Walled Carbon Nanotubes journal, January 2012

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

Reliability of Hybrid Functionals in Predicting Band Gaps journal, November 2011

Lead Telluride Quantum Dot Solar Cells Displaying External Quantum Efficiencies Exceeding 120% journal, November 2015

Direct generation of multiple excitons in adjacent silicon nanocrystals revealed by induced absorption journal, March 2012

Cross-polarized excitons in carbon nanotubes journal, May 2008

Red-Shifted Carrier Multiplication Energy Threshold and Exciton Recycling Mechanisms in Strongly Interacting Silicon Nanocrystals journal, August 2014

Impact ionization model for full band Monte Carlo simulation in GaAs journal, March 1996

Thresholds of impact ionization in semiconductors journal, October 1992

Multiple Exciton Generation in Single-Walled Carbon Nanotubes journal, July 2010

Ab Initio Calculations for Large Dielectric Matrices of Confined Systems journal, March 2003

Numerical analysis of carrier multiplication mechanisms in nanocrystalline and bulk forms of PbSe and PbS journal, October 2012

Effects of dynamical screening on resonances at inner-shell thresholds in semiconductors journal, May 1984

Calculation of optical absorption spectra of hydrogenated Si clusters: Bethe-Salpeter equation versus time-dependent local-density approximation journal, August 2003

Apparent Versus True Carrier Multiplication Yields in Semiconductor Nanocrystals journal, June 2010

First-principles calculation of the electron-phonon interaction in semiconductor nanoclusters journal, June 2012

Carrier dynamics in Si nanocrystals in an SiO 2 matrix investigated by transient light absorption journal, October 2013

Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures journal, May 2015

S PECTROSCOPY AND H OT E LECTRON R ELAXATION D YNAMICS IN S EMICONDUCTOR Q UANTUM W ELLS AND Q UANTUM D OTS journal, October 2001

Highly Efficient Multiple Exciton Generation in Colloidal PbSe and PbS Quantum Dots journal, May 2005

Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure journal, November 2010

Multiple-exciton generation in lead selenide nanorod solar cells with external quantum efficiencies exceeding 120% journal, September 2015

Carrier relaxation in colloidal nanocrystals: Bridging large electronic energy gaps by low-energy vibrations journal, February 2015

Singlet fission in chiral carbon nanotubes: Density functional theory based computation journal, July 2017

Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells journal, March 1961

Multiple Exciton Generation by a Single Photon in Single-Walled Carbon Nanotubes journal, May 2012

Theoretical predictions on efficiency of bi-exciton formation and dissociation in chiral carbon nanotubes journal, October 2016

Characteristics of impact ionization rates in direct and indirect gap semiconductors journal, June 1999

Extremely Efficient Multiple Electron-Hole Pair Generation in Carbon Nanotube Photodiodes journal, September 2009

Carrier multiplication in germanium nanocrystals journal, February 2015

Carrier Multiplication in Quantum Dots within the Framework of Two Competing Energy Relaxation Mechanisms journal, June 2013

Large Scale GW Calculations journal, May 2015

Impact Excitation and Electron–Hole Multiplication in Graphene and Carbon Nanotubes journal, January 2013

Multiple exciton generation in silicon quantum dot arrays: density functional perturbation theory computation journal, October 2013

Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals journal, August 2006

Optical properties of semiconducting zigzag carbon nanotubes with and without defects journal, January 2019

Molecular dynamics of reactions between (4,0) zigzag carbon nanotube and hydrogen peroxide under extreme conditions journal, January 2018

Impact excitation by hot carriers in carbon nanotubes
journal, September 2006

Excitonic Effects and Optical Spectra of Single-Walled Carbon Nanotubes
journal, February 2004

Real-time observation of nonlinear coherent phonon dynamics in single-walled carbon nanotubes
journal, July 2006

Peak External Photocurrent Quantum Efficiency Exceeding 100% via MEG in a Quantum Dot Solar Cell
journal, December 2011

Two-Dimensional Electronic Spectroscopy Reveals the Dynamics of Phonon-Mediated Excitation Pathways in Semiconducting Single-Walled Carbon Nanotubes
journal, January 2012

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

Reliability of Hybrid Functionals in Predicting Band Gaps
journal, November 2011

Lead Telluride Quantum Dot Solar Cells Displaying External Quantum Efficiencies Exceeding 120%
journal, November 2015

Direct generation of multiple excitons in adjacent silicon nanocrystals revealed by induced absorption
journal, March 2012

Cross-polarized excitons in carbon nanotubes
journal, May 2008

Red-Shifted Carrier Multiplication Energy Threshold and Exciton Recycling Mechanisms in Strongly Interacting Silicon Nanocrystals
journal, August 2014

Impact ionization model for full band Monte Carlo simulation in GaAs
journal, March 1996

Thresholds of impact ionization in semiconductors
journal, October 1992

Multiple Exciton Generation in Single-Walled Carbon Nanotubes
journal, July 2010

Ab Initio Calculations for Large Dielectric Matrices of Confined Systems
journal, March 2003

Numerical analysis of carrier multiplication mechanisms in nanocrystalline and bulk forms of PbSe and PbS
journal, October 2012

Effects of dynamical screening on resonances at inner-shell thresholds in semiconductors
journal, May 1984

Calculation of optical absorption spectra of hydrogenated Si clusters: Bethe-Salpeter equation versus time-dependent local-density approximation
journal, August 2003

Apparent Versus True Carrier Multiplication Yields in Semiconductor Nanocrystals
journal, June 2010

First-principles calculation of the electron-phonon interaction in semiconductor nanoclusters
journal, June 2012

Carrier dynamics in Si nanocrystals in an SiO $_{2}$ matrix investigated by transient light absorption
journal, October 2013

Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures
journal, May 2015

S PECTROSCOPY AND H OT E LECTRON R ELAXATION D YNAMICS IN S EMICONDUCTOR Q UANTUM W ELLS AND Q UANTUM D OTS
journal, October 2001

Highly Efficient Multiple Exciton Generation in Colloidal PbSe and PbS Quantum Dots
journal, May 2005

Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure
journal, November 2010

Multiple-exciton generation in lead selenide nanorod solar cells with external quantum efficiencies exceeding 120%
journal, September 2015

Carrier relaxation in colloidal nanocrystals: Bridging large electronic energy gaps by low-energy vibrations
journal, February 2015

Singlet fission in chiral carbon nanotubes: Density functional theory based computation
journal, July 2017

Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells
journal, March 1961

Multiple Exciton Generation by a Single Photon in Single-Walled Carbon Nanotubes
journal, May 2012

Theoretical predictions on efficiency of bi-exciton formation and dissociation in chiral carbon nanotubes
journal, October 2016

Characteristics of impact ionization rates in direct and indirect gap semiconductors
journal, June 1999

Extremely Efficient Multiple Electron-Hole Pair Generation in Carbon Nanotube Photodiodes
journal, September 2009

Carrier multiplication in germanium nanocrystals
journal, February 2015

Carrier Multiplication in Quantum Dots within the Framework of Two Competing Energy Relaxation Mechanisms
journal, June 2013

Large Scale GW Calculations
journal, May 2015

Impact Excitation and Electron–Hole Multiplication in Graphene and Carbon Nanotubes
journal, January 2013

Multiple exciton generation in silicon quantum dot arrays: density functional perturbation theory computation
journal, October 2013

Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
journal, August 2006

Optical properties of semiconducting zigzag carbon nanotubes with and without defects
journal, January 2019

Molecular dynamics of reactions between (4,0) zigzag carbon nanotube and hydrogen peroxide under extreme conditions
journal, January 2018