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DOE OSTI2016

Controlling Carrier Dynamics using Quantum-Confined Semiconductor Nanocrystals

The articles included in this special issue of Chemical Physics explore the use of quantum-confined semiconductor nanocrystals to control the flow of energy and/or charge. Colloidal quantum-confined semiconductor nanostructures are an emerging class of functional materials being developed for novel opto-electronic applications. In the last few years numerous examples in the literature have emerged where novel nanostructures have been tailored such as to achieve a specific function thus moving the field from the stage of discovery of novel behaviors to that of control of nanostructure properties. In addition to the internal structure of the NCs their assemblies can be tailored to achieve emergent properties and add additional control parameters that determine the final opto-electronic properties. These principles are explored via variations in shape, size, surface ligands, heterostructuring, morphology, composition, and assemblies and are demonstrated through measurements of excited state processes, such as Auger recombination; photoluminescence; charge separation and charge transport.

14 SOLAR ENERGY↗

DOE OSTI2015

Si quantum dots in silicon nitride: Quantum confinement and defects

Luminescence of amorphous Si quantum dots (Si QDs) in a hydrogenated silicon nitride (SiN{sub x}:H) matrix was examined over a broad range of stoichiometries from Si{sub 3}N{sub 2.08} to Si{sub 3}N{sub 4.14}, to optimize light emission. Plasma-enhanced chemical vapor deposition was used to deposit hydrogenated SiN{sub x} films with excess Si on Si (001) substrates, with stoichiometry controlled by variation of the gas flow rates of SiH{sub 4} and NH{sub 3} gases. The compositional and optical properties were analyzed by Rutherford backscattering spectroscopy, elastic recoil detection, spectroscopic ellipsometry, photoluminescence (PL), time-resolved PL, and energy-filtered transmission electron microscopy. Ultraviolet-laser-excited PL spectra show multiple emission bands from 400 nm (3.1 eV) to 850 nm (1.45 eV) for different Si{sub 3}N{sub x} compositions. There is a red-shift of the measured peaks from ∼2.3 eV to ∼1.45 eV as Si content increases, which provides evidence for quantum confinement. Higher N content samples show additional peaks in their PL spectra at higher energies, which we attribute to defects. We observed three different ranges of composition where Tauc band gaps, PL, and PL lifetimes change systematically. There is an interesting interplay of defect luminescence and, possibly, small Si QD luminescence observed in the intermediate range of compositions (∼Si{sub 3}N{sub 3.15}) in which the maximum of light emission is observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Carrier Lifetime Control Through the Quantum Confined Stark Effect

This study explores how the quantum confined Stark effect (QCSE) influences minority carrier lifetimes in III-N quantum wells (QWs) by varying the well width. It is found that increasing QW width from zero (bulk material) increases radiative lifetime due to charge separation until charge screening effects reduce and rectify the QCSE for large well widths.

Loveless, James Terrell [Sandia National Laborator↗

DOE OSTI2024

Unraveling the Luminescence Quenching Mechanism in Strong and Weak Quantum-Confined CsPbBr 3 Triggered by Triarylamine-Based Hole Transport Layers

Luminescence quenching by hole transport layers (HTLs) is one of the major issues in developing efficient perovskite light-emitting diodes (PeLEDs), particularly prominent in blue-emitting devices. While a variety of material systems have been used as interfacial layers, the origin of such quenching and the type of interactions between perovskites and HTLs are still ambiguous. Here, we present a systematic investigation of the luminescence quenching of CsPbBr 3 by a commonly employed hole transport polymer, Poly(9,9-dioctylfluorene-alt-N-(4-sec-butylphenyl)-diphenylamine) (TFB) in LEDs. Strong and weakly quantum-confined CsPbBr 3 (nanoplatelets (NPLs)/nanocrystals (NCs)) are rationally selected to study the quenching mechanism by considering the differences in their morphology, energy level alignments, and quantum confinement. The steady-state and time-resolved Stern-Volmer plots unravel the dominance of dynamic and static quenching at lower and higher concentrations of TFB, respectively, with maximum quenching efficiency of 98%. The quenching rate in NCs is faster than in NPLs owing to their longer PL lifetimes and weak quantum confinement. The ultrafast transient absorption results support these dynamics and rule out the involvement of Forster or Dexter energy transfer. Finally, the 1D 1 H and 2D NOESY NMR study confirms the exchange of native ligands at the NCs surface with TFB, leading to dark CsPbBr 3 -TFB ensemble formation accountable for luminescence quenching. This highlights the critical role of the triarylamine functional group on TFB (also the backbone of many HTLs) in the quenching process. These results shed light on the underlying reasons for the luminescence quenching in PeLEDs and will help to choose the interfacial layers rationally for developing efficient LEDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Impact of artificial lateral quantum confinement on exciton-spin relaxation in a two-dimensional GaAs electronic system

We demonstrate the effect of artificial lateral quantum confinement on exciton-spin relaxation in a GaAs electronic system. GaAs nanodisks (NDs) were fabricated from a quantum well (QW) by top-down nanotechnology using neutral-beam etching aided by protein-engineered bio-nano-templates. The exciton-spin relaxation time was 1.4 ns due to ND formation, significantly extended compared to 0.44 ns for the original QW, which is attributed to weakening of the hole-state mixing in addition to freezing of the carrier momentum. The temperature dependence of the spin-relaxation time depends on the ND thickness, reflecting the degree of quantum confinement.

36 MATERIALS SCIENCE↗

DOE OSTI2013

First-principles study of quantum confinement and surface effects on the electronic properties of InAs nanowires

We have used first principles methods to systematically investigate the quantum confinement effect on the electronic properties of zinc-blende (ZB) and wurtzite (WZ) InAs nanowires (NWs) with different orientations and diameters, and compared their electronic properties before and after pseudo-hydrogen passivation. The results show that the calculated carrier effective masses are dependent on the NW diameter, except for [110] ZB NWs, and the hole effective masses of [111] ZB NWs are larger than the electron effective masses when the NW diameter is ≥26 Å. The band alignments of [111] ZB and [0001] WZ NWs reveal that the effect of quantum confinement on the conduction bands is greater than on the valence bands, and the position of the valence band maximum level changes little with increasing NW diameter. The pseudo-hydrogen passivated NWs have larger band gaps than the corresponding unpassivated NWs. The carrier effective masses and mobilities can be adjusted by passivating the surface dangling bonds.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2012

Correlations in Confined Quantum Plasmas

This is the final report for the project 'Correlations in Confined Quantum Plasmas', NSF-DOE Partnership Grant DE FG02 07ER54946, 8/1/2007 - 7/30/2010. The research was performed in collaboration with a group at Christian Albrechts University (CAU), Kiel, Germany. That collaboration, almost 15 years old, was formalized during the past four years under this NSF-DOE Partnership Grant to support graduate students at the two institutions and to facilitate frequent exchange visits. The research was focused on exploring the frontiers of charged particle physics evolving from new experimental access to unusual states associated with confinement. Particular attention was paid to combined effects of quantum mechanics and confinement. A suite of analytical and numerical tools tailored to the specific inquiry has been developed and employed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2018

Bimodality in Arrays of In{sub 0.4}Ga{sub 0.6}As Hybrid Quantum-Confined Heterostructures Grown on GaAs Substrates

Hybrid quantum-confined heterostructures grown by metal-organic vapor-phase epitaxy (MOVPE) via the deposition of In{sub 0.4}Ga{sub 0.6}As layers with various nominal thicknesses onto vicinal GaAs substrates are studied by photoluminescence spectroscopy and transmission electron microscopy. The photoluminescence spectra of these structures show the superposition of two spectral lines, which is indicative of the bimodal distribution of the size and/or shape of light-emitting objects in an array. The dominant spectral line is attributed to the luminescence of hybrid “quantum well–dot” nanostructures in the form of a dense array of relatively small quantum dots (QDs) with weak electron and hole localization. The second, lower intensity line is attributed to luminescence from a less dense array of comparatively larger QDs. Analysis of the behavior of the spectral line intensities at various temperatures showed that the density of larger QDs grows with increasing thickness of the InGaAs layer.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Surface confined quantum well state in MoS{sub 2}(0001) thin film

Surface confined quantum well state (scQWS) is a QWS confined around the surface of a thin film whose electronic energy is smaller than the work function of the film. The scQWS is rather rare in most thin films. Here, we show the existence of scQWS in thin films of transition metal dichalcogenides, MoS{sub 2}. Signatures of scQWS are identified as the overall downward band dispersion in the bulk gap of 2 H-MoS{sub 2} thin film at larger binding energy range. These scQWSs are also characterized with a Shockley-type surface state having an inverse parabolic decay into the film and a symmetric (asymmetric) distribution of projected charge density at the two surfaces of odd-layer (even-layer) films. Our findings of scQWS in MoS{sub 2} shed some light on understanding the electronic properties of 2D materials with implications in future 2D electronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2013

Computer simulation of liquid-vapor coexistence of confined quantum fluids

The liquid-vapor coexistence (LV) of bulk and confined quantum fluids has been studied by Monte Carlo computer simulation for particles interacting via a semiclassical effective pair potential V{sub eff}(r) = V{sub LJ} + V{sub Q}, where V{sub LJ} is the Lennard-Jones 12-6 potential (LJ) and V{sub Q} is the first-order Wigner-Kirkwood (WK-1) quantum potential, that depends on β = 1/kT and de Boer's quantumness parameter Λ=h/σ√(mε), where k and h are the Boltzmann's and Planck's constants, respectively, m is the particle's mass, T is the temperature of the system, and σ and ε are the LJ potential parameters. The non-conformal properties of the system of particles interacting via the effective pair potential V{sub eff}(r) are due to Λ, since the LV phase diagram is modified by varying Λ. We found that the WK-1 system gives an accurate description of the LV coexistence for bulk phases of several quantum fluids, obtained by the Gibbs Ensemble Monte Carlo method (GEMC). Confinement effects were introduced using the Canonical Ensemble (NVT) to simulate quantum fluids contained within parallel hard walls separated by a distance L{sub p}, within the range 2σ ⩽ L{sub p} ⩽ 6σ. The critical temperature of the system is reduced by decreasing L{sub p} and increasing Λ, and the liquid-vapor transition is not longer observed for L{sub p}/σ < 2, in contrast to what has been observed for the classical system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Spectroscopy and dynamics of charge transfer excitons in type-II band aligned quantum confined heterostructures

We illustrate effect of charge transfer (CT) in type-II quantum confined heterostructure by comparing CdSe quantum dots (QDs), CdSe/CdTe heterostructure quantum dots (HQDs) and CdSe/CdTe/CdSe quantum well-quantum dots (QWQDs) heterostructures. CdSe core QDs were synthesized using a kinetic growth method where QD size depends on reaction time. For shell coating we used modified version of successive ionic layer adsorption and reaction (SILAR). Size of different QDs ∼5 to 7 nm were measured by transmission electron microscopy (TEM). Strong red shift from ∼597 to ∼746 nm in photoluminescence (PL) spectra from QDs to QWQDs shows high tunability which is not possible with single constituent semiconductor QDs. PL spectra have been recorded at different temperatures (10K-300K). Room temperature time correlated single photon counting (TCSPC) measurements for QDs to QWQDs show three exponential radiative decay. The slowest component decay constant in QWQDs comes around eight fold to ∼51 ns as compared to ∼6.5 ns in HQD suggesting new opportunities to tailor the radiative carrier recombination rate of CT excitons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. II. Application—Effect of quantum confinement and homogeneous strain on Cu conductance

The Semi-Empirical tight binding model developed in Part I Hegde et al. [J. Appl. Phys. 115, 123703 (2014)] is applied to metal transport problems of current relevance in Part II. A systematic study of the effect of quantum confinement, transport orientation, and homogeneous strain on electronic transport properties of Cu is carried out. It is found that quantum confinement from bulk to nanowire boundary conditions leads to significant anisotropy in conductance of Cu along different transport orientations. Compressive homogeneous strain is found to reduce resistivity by increasing the density of conducting modes in Cu. The [110] transport orientation in Cu nanowires is found to be the most favorable for mitigating conductivity degradation since it shows least reduction in conductance with confinement and responds most favorably to compressive strain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Spectroscopic study of Gd nanostructures quantum confined in Fe corrals

Low dimensional nanostructures have attracted attention due to their rich physical properties and potential applications. The essential factor for their functionality is their electronic properties, which can be modified by quantum confinement. Here the electronic states of Gd atom trapped in open Fe corrals on Ag(111) were studied via scanning tunneling spectroscopy. A single spectroscopic peak above the Fermi level is observed after Gd adatoms are trapped inside Fe corrals, while two peaks appear in empty corrals. The single peak position is close to the higher energy peak of the empty corrals. These findings, attributed to quantum confinement of the corrals and Gd structures trapped inside, are supported by tight-binding calculations. As a result, this demonstrates and provides insights into atom trapping in open corrals of various diameters, giving an alternative approach to modify the properties of nano-objects.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2014

Quantum confinement in Si and Ge nanostructures: Theory and experiment

The role of quantum confinement (QC) in Si and Ge nanostructures (NSs) including quantum dots, quantum wires, and quantum wells is assessed under a wide variety of fabrication methods in terms of both their structural and optical properties. Structural properties include interface states, defect states in a matrix material, and stress, all of which alter the electronic states and hence the measured optical properties. We demonstrate how variations in the fabrication method lead to differences in the NS properties, where the most relevant parameters for each type of fabrication method are highlighted. Si embedded in, or layered between, SiO{sub 2}, and the role of the sub-oxide interface states embodies much of the discussion. Other matrix materials include Si{sub 3}N{sub 4} and Al{sub 2}O{sub 3}. Si NSs exhibit a complicated optical spectrum, because the coupling between the interface states and the confined carriers manifests with varying magnitude depending on the dimension of confinement. Ge NSs do not produce well-defined luminescence due to confined carriers, because of the strong influence from oxygen vacancy defect states. Variations in Si and Ge NS properties are considered in terms of different theoretical models of QC (effective mass approximation, tight binding method, and pseudopotential method). For each theoretical model, we discuss the treatment of the relevant experimental parameters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Nanoshell quantum dots: Quantum confinement beyond the exciton Bohr radius

Nanoshell quantum dots (QDs) represent a novel class of colloidal semiconductor nanocrystals (NCs), which supports tunable optoelectronic properties over the extended range of particle sizes. Traditionally, the ability to control the bandgap of colloidal semiconductor NCs is limited to small-size nanostructures, where photoinduced charges are confined by Coulomb interactions. A notorious drawback of such a restricted size range concerns the fact that assemblies of smaller nanoparticles tend to exhibit a greater density of interfacial and surface defects. This presents a potential problem for device applications of semiconductor NCs where the charge transport across nanoparticle films is important, as in the case of solar cells, field-effect transistors, and photoelectrochemical devices. Furthermore, the morphology of nanoshell QDs addresses this issue by enabling the quantum-confinement in the shell layer, where two-dimensional excitons can exist, regardless of the total particle size. Such a geometry exhibits one of the lowest surface-to-volume ratios among existing QD architectures and, therefore, could potentially lead to improved charge-transport and multi-exciton characteristics. The expected benefits of the nanoshell architecture were recently demonstrated by a number of reports on the CdS bulk /CdSe nanoshell model system, showing an improved photoconductivity of solids and increased lifetime of multi-exciton populations. Along these lines, this perspective will summarize the recent work on CdS bulk /CdSe nanoshell colloids and discuss the possibility of employing other nanoshell semiconductor combinations in light-harvesting and lasing applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Modeling strain and quantum confinement in GaAs/Ga x In 1−x P superlattices for spin-polarized electron sources

In this study, we systematically design and simulate a series of GaAs-based superlattice configurations aimed at enhancing heavy-hole–light-hole band splitting while simultaneously optimizing band alignment to reduce the conduction band barrier, thereby facilitating efficient electron transport. These combined effects are crucial for achieving high electron spin polarization and high quantum efficiency, the two key performance metrics of next-generation spin-polarized electron sources. We investigated three types of superlattice architectures: (1) compressively strained GaAs wells on GaInP barriers, yielding a maximum band splitting of 140 meV, (2) lattice-matched GaAs/GaInP structures, resulting in the maximum band splitting of 75 meV, and (3) tensile strained GaAs wells on GaInP barriers, with a maximum band splitting of 40 meV. The results demonstrate the tunability of heavy-hole–light-hole band splitting and establish a design framework for high-performance spin-polarized photocathodes based on a combination of strain engineering, quantum confinement, and optimized heterostructure design.

Electron sources↗

DOE OSTI2015

Elementary framework for cold field emission from quantum-confined, non-planar emitters

For suitably small field emitters, the effects of quantum confinement at the emitter tip may have a significant impact on the emitter performance and total emitted current density (ECD). Since the geometry of a quantum system uniquely determines the magnitude and distribution of its energy levels, a framework for deriving ECD equations from cold field electron emitters of arbitrary geometry and dimensionality is developed. In the interest of obtaining semi-analytical ECD equations, the framework is recast in terms of plane wave solutions to the Schrödinger equation via the use of the Jeffreys-Wentzel-Kramers-Brillouin approximation. To demonstrate the framework's consistency with our previous work and its capabilities in treating emitters with non-planar geometries, ECD equations were derived for the normally unconfined cylindrical nanowire (CNW) and normally confined (NC) CNW emitter geometries. As a function of the emitter radius, the NC CNW emitter ECD profile displayed a strong dependence on the Fermi energy and had an average ECD that exceeded the Fowler-Nordheim equation for typical values of the Fermi energy due to closely spaced, singly degenerate energy levels (excluding electron spin), comparatively large electron supply values, and the lack of a transverse, zero-point energy. Such characteristics suggest that emitters with non-planar geometries may be ideal for emission from both an electron supply and electrostatics perspective.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Absence of quantum confinement effects in the photoluminescence of Si{sub 3}N{sub 4}–embedded Si nanocrystals

Superlattices of Si-rich silicon nitride and Si{sub 3}N{sub 4} are prepared by plasma-enhanced chemical vapor deposition and, subsequently, annealed at 1150 °C to form size-controlled Si nanocrystals (Si NCs) embedded in amorphous Si{sub 3}N{sub 4}. Despite well defined structural properties, photoluminescence spectroscopy (PL) reveals inconsistencies with the typically applied model of quantum confined excitons in nitride-embedded Si NCs. Time-resolved PL measurements demonstrate 10{sup 5} times faster time-constants than typical for the indirect band structure of Si NCs. Furthermore, a pure Si{sub 3}N{sub 4} reference sample exhibits a similar PL peak as the Si NC samples. The origin of this luminescence is discussed in detail on the basis of radiative defects and Si{sub 3}N{sub 4} band tail states in combination with optical absorption measurements. The apparent absence of PL from the Si NCs is explained conclusively using electron spin resonance data from the Si/Si{sub 3}N{sub 4} interface defect literature. In addition, the role of Si{sub 3}N{sub 4} valence band tail states as potential hole traps is discussed. Most strikingly, the PL peak blueshift with decreasing NC size, which is often observed in literature and typically attributed to quantum confinement (QC), is identified as optical artifact by transfer matrix method simulations of the PL spectra. Finally, criteria for a critical examination of a potential QC-related origin of the PL from Si{sub 3}N{sub 4}-embedded Si NCs are suggested.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗