Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering

doi:10.1063/1.5083056

Title: Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering

Authors:

^[1]; Hill, Craig L. ^[1];

^[1];

^[1]

Emory Univ., Atlanta, GA (United States)

Publication Date:: 2019-03-28

Research Org.:: Emory Univ., Atlanta, GA (United States)

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

OSTI Identifier:: 1609816

Alternate Identifier(s):: OSTI ID: 1503375

Grant/Contract Number:: FG02-07ER15906; FG02-07ER-15906

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Volume: 150; Journal Issue: 12; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Chemistry; Physics; Linear combination of atomic orbitals; Molecular dynamics; Electron density; Quantum dots; Electronic coupling; Excitons; Solvent effect; Charge transfer; Molecular mechanics; Electronic structure methods

Citation Formats


                    Kaledin, Alexey L., Hill, Craig L., Lian, Tianquan, and Musaev, Djamaladdin G. Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering.  United States: N. p., 2019. 
        Web.  doi:10.1063/1.5083056.

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                    Kaledin, Alexey L., Hill, Craig L., Lian, Tianquan, & Musaev, Djamaladdin G. Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering.  United States.  doi:10.1063/1.5083056.

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                    Kaledin, Alexey L., Hill, Craig L., Lian, Tianquan, and Musaev, Djamaladdin G. Thu .  
        "Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering".  United States.  doi:10.1063/1.5083056.  https://www.osti.gov/servlets/purl/1609816.

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@article{osti_1609816,

  title        = {Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering},

  author       = {Kaledin, Alexey L. and Hill, Craig L. and Lian, Tianquan and Musaev, Djamaladdin G.},

  abstractNote = {},

  doi          = {10.1063/1.5083056},

  journal      = {Journal of Chemical Physics},

  number       = 12,

  volume       = 150,

  place        = {United States},

  year         = {2019},

  month        = {3}

}

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DOI: 10.1063/1.5083056

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Works referencing / citing this record:

Size dependent charge separation and recombination in CsPbI ₃ perovskite quantum dots
journal, August 2019

Shang, Qiongyi; Kaledin, Alexey L.; Li, Qiuyang
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Title: Modulating electronic coupling at the quantum dot/molecule interface by wavefunction engineering

Citation Formats

Wavefunction engineering in quantum confined semiconductor nanoheterostructures for efficient charge separation and solar energy conversion journal, January 2012

Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors journal, September 2016

An efficient newton-like method for molecular mechanics energy minimization of large molecules journal, October 1987

On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I journal, May 1956

Electrostatic Free Energy and Other Properties of States Having Nonequilibrium Polarization. I journal, May 1956

Light-Induced Redox Reactions in Nanocrystalline Systems journal, January 1995

Photobiocatalysis: Activating Redox Enzymes by Direct or Indirect Transfer of Photoinduced Electrons journal, May 2018

Bridge-Mediated Electron Transfer and Multiple Reaction Coordinates journal, October 2004

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal, December 1992

Electron–Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces journal, January 2018

Direct Pseudopotential Calculation of Exciton Coulomb and Exchange Energies in Semiconductor Quantum Dots journal, February 1997

Atomic Screening Constants from SCF Functions journal, June 1963

A Hybrid Quantum Mechanical Approach: Intimate Details of Electron Transfer between Type-I CdSe/ZnS Quantum Dots and an Anthraquinone Molecule journal, December 2014

Simplified LCAO Method for the Periodic Potential Problem journal, June 1954

Optimized Long-Range Corrected Density Functionals for Electronic and Optical Properties of Bare and Ligated CdSe Quantum Dots journal, December 2016

Density functional theory: Its origins, rise to prominence, and future journal, August 2015

Charge Transfer Dynamics from Photoexcited Semiconductor Quantum Dots journal, May 2016

Electroluminescence from single monolayers of nanocrystals in molecular organic devices journal, December 2002

Opportunities and challenges for combining chemo- and biocatalysis journal, January 2018

Size-Dependent Electron Injection from Excited CdSe Quantum Dots into TiO 2 Nanoparticles journal, April 2007

Controlling Charge Separation and Recombination Rates in CdSe/ZnS Type I Core−Shell Quantum Dots by Shell Thicknesses journal, October 2010

Quantum Dot Solar Cells. Semiconductor Nanocrystals as Light Harvesters journal, October 2008

Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons journal, August 1967

Defects Are Needed for Fast Photo-Induced Electron Transfer from a Nanocrystal to a Molecule: Time-Domain Ab Initio Analysis journal, December 2013

High-Energy Excitonic Transitions in CdSe Quantum Dots journal, August 1998

Spectral and Dynamical Properties of Multiexcitons in Semiconductor Nanocrystals journal, May 2007

Quantum chemical probes of electron-transfer kinetics: the nature of donor-acceptor interactions journal, July 1991

Electron transfers in chemistry and biology journal, August 1985

Air-Stable All-Inorganic Nanocrystal Solar Cells Processed from Solution journal, October 2005

Tight-binding total-energy method for transition and noble metals journal, November 1994

Wave Function Engineering for Efficient Extraction of up to Nineteen Electrons from One CdSe/CdS Quasi-Type II Quantum Dot journal, February 2012

A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles journal, October 2018

Electron–electron and electron‐hole interactions in small semiconductor crystallites: The size dependence of the lowest excited electronic state journal, May 1984

Nitrogenase Bioelectrocatalysis: From Understanding Electron-Transfer Mechanisms to Energy Applications journal, October 2018

Tuned Range-Separated Density Functional Theory and Dyson Orbital Formalism for Photoelectron Spectra journal, September 2018

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon journal, May 1995

Wave Function Engineering in CdSe/PbS Core/Shell Quantum Dots journal, May 2018

Effect of electronic structure on carrier multiplication efficiency: Comparative study of PbSe and CdSe nanocrystals journal, December 2005

Surface-Area-Dependent Electron Transfer Between Isoenergetic 2D Quantum Wells and a Molecular Acceptor journal, August 2016

Light as Trigger for Biocatalysis: Photonic Wiring of Flavin Adenine Dinucleotide-Dependent Glucose Dehydrogenase to Quantum Dot-Sensitized Inverse Opal TiO 2 Architectures via Redox Polymers journal, April 2018

Role of Solvent Dielectric Properties on Charge Transfer from PbS Nanocrystals to Molecules journal, January 2010

Calculation of electrostatic force between two charged dielectric spheres by the re-expansion method journal, January 1999

Applications of a tight-binding total-energy method for transition and noble metals: Elastic constants, vacancies, and surfaces of monatomic metals journal, August 1996

Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme journal, January 1996

How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules? journal, January 2000

Size dependent charge separation and recombination in CsPbI 3 perovskite quantum dots journal, August 2019

Wavefunction engineering in quantum confined semiconductor nanoheterostructures for efficient charge separation and solar energy conversion
journal, January 2012

Hot Hole Hopping in a Polyoxotitanate Cluster Terminated with Catechol Electron Donors
journal, September 2016

An efficient newton-like method for molecular mechanics energy minimization of large molecules
journal, October 1987

On the Theory of Oxidation‐Reduction Reactions Involving Electron Transfer. I
journal, May 1956

Electrostatic Free Energy and Other Properties of States Having Nonequilibrium Polarization. I
journal, May 1956

Light-Induced Redox Reactions in Nanocrystalline Systems
journal, January 1995

Photobiocatalysis: Activating Redox Enzymes by Direct or Indirect Transfer of Photoinduced Electrons
journal, May 2018

Bridge-Mediated Electron Transfer and Multiple Reaction Coordinates
journal, October 2004

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
journal, December 1992

Electron–Hole-Pair-Induced Vibrational Energy Relaxation of Rhenium Catalysts on Gold Surfaces
journal, January 2018

Direct Pseudopotential Calculation of Exciton Coulomb and Exchange Energies in Semiconductor Quantum Dots
journal, February 1997

Atomic Screening Constants from SCF Functions
journal, June 1963

A Hybrid Quantum Mechanical Approach: Intimate Details of Electron Transfer between Type-I CdSe/ZnS Quantum Dots and an Anthraquinone Molecule
journal, December 2014

Simplified LCAO Method for the Periodic Potential Problem
journal, June 1954

Optimized Long-Range Corrected Density Functionals for Electronic and Optical Properties of Bare and Ligated CdSe Quantum Dots
journal, December 2016

Density functional theory: Its origins, rise to prominence, and future
journal, August 2015

Charge Transfer Dynamics from Photoexcited Semiconductor Quantum Dots
journal, May 2016

Electroluminescence from single monolayers of nanocrystals in molecular organic devices
journal, December 2002

Opportunities and challenges for combining chemo- and biocatalysis
journal, January 2018

Size-Dependent Electron Injection from Excited CdSe Quantum Dots into TiO ₂ Nanoparticles
journal, April 2007

Controlling Charge Separation and Recombination Rates in CdSe/ZnS Type I Core−Shell Quantum Dots by Shell Thicknesses
journal, October 2010

Quantum Dot Solar Cells. Semiconductor Nanocrystals as Light Harvesters
journal, October 2008

Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons
journal, August 1967

Defects Are Needed for Fast Photo-Induced Electron Transfer from a Nanocrystal to a Molecule: Time-Domain Ab Initio Analysis
journal, December 2013

High-Energy Excitonic Transitions in CdSe Quantum Dots
journal, August 1998

Spectral and Dynamical Properties of Multiexcitons in Semiconductor Nanocrystals
journal, May 2007

Quantum chemical probes of electron-transfer kinetics: the nature of donor-acceptor interactions
journal, July 1991

Electron transfers in chemistry and biology
journal, August 1985

Air-Stable All-Inorganic Nanocrystal Solar Cells Processed from Solution
journal, October 2005

Tight-binding total-energy method for transition and noble metals
journal, November 1994

Wave Function Engineering for Efficient Extraction of up to Nineteen Electrons from One CdSe/CdS Quasi-Type II Quantum Dot
journal, February 2012

A bulk adjusted linear combination of atomic orbitals (BA-LCAO) approach for nanoparticles
journal, October 2018

Electron–electron and electron‐hole interactions in small semiconductor crystallites: The size dependence of the lowest excited electronic state
journal, May 1984

Nitrogenase Bioelectrocatalysis: From Understanding Electron-Transfer Mechanisms to Energy Applications
journal, October 2018

Tuned Range-Separated Density Functional Theory and Dyson Orbital Formalism for Photoelectron Spectra
journal, September 2018

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon
journal, May 1995

Wave Function Engineering in CdSe/PbS Core/Shell Quantum Dots
journal, May 2018

Effect of electronic structure on carrier multiplication efficiency: Comparative study of PbSe and CdSe nanocrystals
journal, December 2005

Surface-Area-Dependent Electron Transfer Between Isoenergetic 2D Quantum Wells and a Molecular Acceptor
journal, August 2016

Light as Trigger for Biocatalysis: Photonic Wiring of Flavin Adenine Dinucleotide-Dependent Glucose Dehydrogenase to Quantum Dot-Sensitized Inverse Opal TiO ₂ Architectures via Redox Polymers
journal, April 2018

Role of Solvent Dielectric Properties on Charge Transfer from PbS Nanocrystals to Molecules
journal, January 2010

Calculation of electrostatic force between two charged dielectric spheres by the re-expansion method
journal, January 1999

Applications of a tight-binding total-energy method for transition and noble metals: Elastic constants, vacancies, and surfaces of monatomic metals
journal, August 1996

Calculations of molecules, clusters, and solids with a simplified LCAO-DFT-LDA scheme
journal, January 1996

How well does a restrained electrostatic potential (RESP) model perform in calculating conformational energies of organic and biological molecules?
journal, January 2000

Size dependent charge separation and recombination in CsPbI ₃ perovskite quantum dots
journal, August 2019