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Title: Mapping the Origins of Surface- and Chemistry-Dependent Doping Trends in III–V Quantum Dots with Density Functional Theory

Journal Article · · Chemistry of Materials

Not provided.

Research Organization:
Univ. of Minnesota, Minneapolis, MN (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0012702
OSTI ID:
1851758
Journal Information:
Chemistry of Materials, Vol. 33, Issue 17; ISSN 0897-4756
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (92)

Prospects of Colloidal Nanocrystals for Electronic and Optoelectronic Applications journal January 2010
Semiconductor Clusters, Nanocrystals, and Quantum Dots journal February 1996
Peak External Photocurrent Quantum Efficiency Exceeding 100% via MEG in a Quantum Dot Solar Cell journal December 2011
Quantum Dot Solar Cells. Semiconductor Nanocrystals as Light Harvesters journal October 2008
Improved performance and stability in quantum dot solar cells through band alignment engineering journal May 2014
Bright, multicoloured light-emitting diodes based on quantum dots journal November 2007
Colloidal quantum-dot light-emitting diodes with metal-oxide charge transport layers journal March 2008
Quantum Dots for Live Cells, in Vivo Imaging, and Diagnostics journal January 2005
Biological applications of colloidal nanocrystals journal June 2003
Cytotoxicity of Colloidal CdSe and CdSe/ZnS Nanoparticles journal February 2005
Chemistry of InP Nanocrystal Syntheses journal April 2016
InP/ZnS as a safer alternative to CdSe/ZnS core/shell quantum dots: in vitro and in vivo toxicity assessment journal January 2013
Highly efficient and stable InP/ZnSe/ZnS quantum dot light-emitting diodes journal November 2019
InP Quantum Dots: Synthesis and Lighting Applications journal July 2020
Full Visible Range Covering InP/ZnS Nanocrystals with High Photometric Performance and Their Application to White Quantum Dot Light-Emitting Diodes journal April 2012
The effect of nanocrystal surface structure on the luminescence properties: Photoemission study of HF-etched InP nanocrystals journal August 2005
Synthesis and characterization of nearly monodisperse CdE (E = sulfur, selenium, tellurium) semiconductor nanocrystallites journal September 1993
Compact high-quality CdSe–CdS core–shell nanocrystals with narrow emission linewidths and suppressed blinking journal February 2013
(CdSe)ZnS Core−Shell Quantum Dots: Synthesis and Characterization of a Size Series of Highly Luminescent Nanocrystallites journal November 1997
Investigation of Indium Phosphide Nanocrystal Synthesis Using a High-Temperature and High-Pressure Continuous Flow Microreactor journal December 2010
Two-Step Nucleation and Growth of InP Quantum Dots via Magic-Sized Cluster Intermediates journal February 2015
Role of Acid in Precursor Conversion During InP Quantum Dot Synthesis journal June 2013
Investigation of Indium Phosphide Quantum Dot Nucleation and Growth Utilizing Triarylsilylphosphine Precursors journal February 2014
Effect of Trace Water on the Growth of Indium Phosphide Quantum Dots journal July 2015
Mechanistic Insights into the Formation of InP Quantum Dots journal December 2009
Improved Precursor Chemistry for the Synthesis of III–V Quantum Dots journal December 2012
Economic Synthesis of High Quality InP Nanocrystals Using Calcium Phosphide as the Phosphorus Precursor journal March 2008
Cation Exchange Induced Transformation of InP Magic-Sized Clusters journal September 2017
Luminescent InP Quantum Dots with Tunable Emission by Post-Synthetic Modification with Lewis Acids journal March 2016
Elucidating the Location of Cd 2+ in Post-synthetically Treated InP Quantum Dots Using Dynamic Nuclear Polarization 31 P and 113 Cd Solid-State NMR Spectroscopy journal January 2021
Dual-Emissive and Color-Tunable Mn-Doped InP/ZnS Quantum Dots via a Growth-Doping Method journal June 2018
Color-tunable optical properties of cadmium-free transition metal ions doped InP/ZnS quantum dots journal August 2019
Effects of Zn 2+ and Ga 3+ doping on the quantum yield of cluster-derived InP quantum dots journal November 2019
Evolution from unimolecular to colloidal-quantum-dot-like character in chlorine or zinc incorporated InP magic size clusters journal June 2020
Synthesis and Spectroscopy of Emissive, Surface-Modified, Copper-Doped Indium Phosphide Nanocrystals journal April 2020
Environmentally Friendly InP-Based Quantum Dots for Efficient Wide Color Gamut Displays journal March 2020
Locating and Controlling the Zn Content in In(Zn)P Quantum Dots journal November 2019
Computational Studies of the Electronic Structures of Copper-Doped CdSe Nanocrystals: Oxidation States, Jahn–Teller Distortions, Vibronic Bandshapes, and Singlet–Triplet Splittings journal January 2016
Nucleation Kinetics vs Chemical Kinetics in the Initial Formation of Semiconductor Nanocrystals journal October 2009
Single-Crystal and Electronic Structure of a 1.3 nm Indium Phosphide Nanocluster journal January 2016
Shining Light on Indium Phosphide Quantum Dots: Understanding the Interplay among Precursor Conversion, Nucleation, and Growth journal October 2016
Tuning Size and Size Distribution of Colloidal InAs Nanocrystals via Continuous Supply of Prenucleation Clusters on Nanocrystal Seeds journal November 2016
Quantitative Identification of Basic Growth Channels for Formation of Monodisperse Nanocrystals journal April 2018
Probing intermediates of the induction period prior to nucleation and growth of semiconductor quantum dots journal June 2017
Chemical Synthesis, Doping, and Transformation of Magic-Sized Semiconductor Alloy Nanoclusters journal May 2017
The Effect of Organic Ligand Binding on the Growth of CdSe Nanoparticles Probed by Ab Initio Calculations journal December 2004
First-Principles Modeling of Unpassivated and Surfactant-Passivated Bulk Facets of Wurtzite CdSe:  A Model System for Studying the Anisotropic Growth of CdSe Nanocrystals journal April 2005
Discovering Amorphous Indium Phosphide Nanostructures with High-Temperature ab Initio Molecular Dynamics journal September 2015
Local structural models of complex oxygen- and hydroxyl-rich GaP/InP(001) surfaces journal February 2012
Hydrogen-Bond Dynamics of Water at the Interface with InP/GaP(001) and the Implications for Photoelectrochemistry journal October 2013
Surface Chemistry of GaP(001) and InP(001) in Contact with Water journal December 2013
Theoretical Study of Structural and Electronic Properties of Naked Stoichiometric and Nonstoichiometric Indium Phosphide Clusters journal March 2003
Theoretical Investigation of the Influence of Ligands on Structural and Electronic Properties of Indium Phosphide Clusters journal February 2005
Modeling on the size dependent properties of InP quantum dots: a hybrid functional study journal April 2013
Predicting the Stability of Fullerene Allotropes Throughout the Periodic Table journal July 2016
Stoichiometry of the Core Determines the Electronic Structure of Core–Shell III–V/II–VI Nanoparticles journal November 2020
Direct Observation of Early-Stage Quantum Dot Growth Mechanisms with High-Temperature Ab Initio Molecular Dynamics journal January 2016
Quantifying Ligand Exchange on InP Using an Atomically Precise Cluster Platform journal February 2019
InP/ZnS Nanocrystals: Coupling NMR and XPS for Fine Surface and Interface Description journal November 2012
Surface Chemistry of InP Quantum Dots: A Comprehensive Study journal December 2010
Monodispersed InP Quantum Dots Prepared by Colloidal Chemistry in a Noncoordinating Solvent journal July 2005
Rapid Synthesis of High-Quality InP Nanocrystals journal February 2006
Electronic Structure Origins of Surface-Dependent Growth in III–V Quantum Dots journal September 2018
Binding Modes of Carboxylate- and Acetylacetonate-Linked Chromophores to Homodisperse Polyoxotitanate Nanoclusters journal July 2012
Theoretical and Experimental Insights into the Surface Chemistry of Semiconductor Quantum Dots journal November 2013
TeraChem : A graphical processing unit ‐accelerated electronic structure package for large‐scale ab initio molecular dynamics journal July 2020
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density journal January 1988
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields journal November 1994
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis journal August 1980
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Effect of the damping function in dispersion corrected density functional theory journal March 2011
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg journal January 1985
DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations journal October 2009
Densities, viscosities, and dielectric constants of acetonitrile + toluene at 15, 25, and 35 .degree.C journal April 1986
A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach journal December 2010
A Smooth Solvation Potential Based on the Conductor-Like Screening Model journal December 1999
Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models journal June 2015
Exploiting graphical processing units to enable quantum chemistry calculation of large solvated molecules with conductor-like polarizable continuum models journal October 2018
molSimplify: A toolkit for automating discovery in inorganic chemistry journal July 2016
Cation-Exchange-Derived InGaP Alloy Quantum Dots toward Blue Emissivity journal April 2020
High‐Efficiency Green InP Quantum Dot‐Based Electroluminescent Device Comprising Thick‐Shell Quantum Dots journal January 2019
Ga for Zn Cation Exchange Allows for Highly Luminescent and Photostable InZnP-Based Quantum Dots journal June 2017
High-Brightness Blue InP Quantum Dot-Based Electroluminescent Devices: The Role of Shell Thickness journal January 2020
Gallium – a versatile element for tuning the photoluminescence properties of InP quantum dots journal January 2019
Empirical Lewis acid strengths for 135 cations bonded to oxygen journal September 2017
Hard and soft acids and bases, HSAB, part 1: Fundamental principles journal September 1968
Forging Colloidal Nanostructures via Cation Exchange Reactions journal February 2016
Broadband Sensitization of Lanthanide Emission with Indium Phosphide Quantum Dots for Visible to Near-Infrared Downshifting journal June 2018
Synthesis and characterization of In1−Ga P@ZnS alloy core-shell type colloidal quantum dots journal August 2020
Doping semiconductor nanocrystals journal July 2005
Doped Nanocrystals journal March 2008