Free and Bound Excitons in GaN Epitaxial Films

1996 ◽  
Vol 449 ◽  
Author(s):  
B.K. Meyer
Keyword(s):  
Thermal Activation ◽  
Chemical Nature ◽  
Epitaxial Films ◽  
Binding Energies ◽  
Temperature Dependent ◽  
Neutral Donor ◽  
Exciton Localization ◽  
Sapphire Substrates ◽  
Shallow Donors ◽  
Shallow Impurities

ABSTRACTWe report on photoluminescence experiments on hexagonal GaN epitaxial films grown on 6H-SiC and sapphire substrates by organo-metallic and hydide vapor phase epitaxy. At low temperatures we observe free and neutral donor bound exciton transitions which allow to establish properties of the free excitons and localisation energies of the bound excitons involving different shallow donors. From temperature dependent luminescence experiments thermal activation energies are determined which measure the exciton localization and donor binding energies. The localization energies of the excitons scale with the respective donor binding energies (Haynes rule). The inter-impurity transitions of neutral donors are observed in fourier transform infra-red absorption. Three shallow donors with binding energies of 34.7 meV, 55 meV and 58 meV can be seen. We present evidence for the chemical nature of the shallow impurities.

Hydrogen in amorphous Ni–Zr: Pressure concentration isotherms, site occupation, and binding energies

1986 ◽  
Vol 1 (6) ◽  
pp. 765-773 ◽  
Author(s):  
E. Batalla ◽  
J.O. Strom-Olsen ◽  
Z. Altounian ◽  
D. Boothroyd ◽  
R. Harris
Keyword(s):  
Binding Energies ◽  
Site Occupation ◽  
Pressure Concentration

Multiple Donors in Zinc Oxide Substrates

2002 ◽  
Vol 719 ◽  
Author(s):  
K. Thonke ◽  
N. Kerwien ◽  
A. Wysmolek ◽  
M. Potemski ◽  
A. Waag ◽  
...  
Keyword(s):  
Zinc Oxide ◽  
Chemical Vapor ◽  
Binding Energies ◽  
Vapor Transport ◽  
Chemical Vapor Transport ◽  
Oxide Substrates ◽  
Multiple Donors ◽  
Major Donors ◽  
Available Zinc ◽  
Transport Technique

AbstractWe investigate by photoluminescence (PL) nominally undoped, commercially available Zinc Oxide substrates (from Eagle Picher) grown by seeded chemical vapor transport technique in order to identify residual donors and acceptors. In low temperature PL spectra the dominant emission comes from the decay of bound exciton lines at around 3.36 eV. Zeeman measurements allow the identification of the two strongest lines and some weaker lines in-between as donorrelated. From the associated two-electron satellite lines binding energies of the major donors of 48 meV and 55 meV, respectively, can be deduced.

Exciton dynamics in thick GaN MOVPE epilayers deposited on sapphire.

1997 ◽  
Vol 2 ◽  
Author(s):  
J. Allègre ◽  
P. Lefebvre ◽  
J. Camassel ◽  
B. Beaumont ◽  
Pierre Gibart
Keyword(s):  
Layer Thickness ◽  
Buffer Layers ◽  
Rate Equations ◽  
Time Resolved ◽  
Versus Layer ◽  
Level Model ◽  
Shallow Impurities ◽  
Aln Buffer ◽  
Time Resolved Photoluminescence

Time-resolved photoluminescence spectra have been recorded on three GaN epitaxial layers of thickness 2.5 μm, 7 μm and 16 μm, at various temperatures ranging from 8K to 300K. The layers were deposited by MOVPE on (0001) sapphire substrates with standard AlN buffer layers. To achieve good homogeneities, the growth was in-situ monitored by laser reflectometry. All GaN layers showed sharp excitonic peaks in cw PL and three excitonic contributions were seen by reflectivity. The recombination dynamics of excitons depends strongly upon the layer thickness. For the thinnest layer, exponential decays with τ ~ 35 ps have been measured for both XA and XB free excitons. For the thickest layer, the decay becomes biexponential with τ1 ~ 80 ps and τ2 ~ 250 ps. These values are preserved up to room temperature. By solving coupled rate equations in a four-level model, this evolution is interpreted in terms of the reduction of density of both shallow impurities and deep traps, versus layer thickness, roughly following a L−1 law.

Matrices of indium antimonide nanowires and their applications

2018 ◽  
Vol 1 (1) ◽  
pp. 78-94
Author(s):  
I. A. Obukhov ◽  
◽  
G. G. Gorokh ◽  
A. A. Lozovenko ◽  
E. A. Smirnova ◽  
...  
Keyword(s):  
Indium Antimonide

MAGNETIC FIELD, PRESSURE AND TEMPERATURE DEPENDENT OPTICAL PROPERTIES IN A GaAs 9.0 P 1.0 QUANTUM DOT

2014 ◽  
Vol 6 (2) ◽  
pp. 1178-1190
Author(s):  
A. JOHN PETER ◽  
Ada Vinolin
Keyword(s):  
Magnetic Field ◽  
Optical Properties ◽  
Quantum Dot ◽  
Field Strength ◽  
Magnetic Field Strength ◽  
Photon Energy ◽  
Nonlinear Optical ◽  
Binding Energies ◽  
Nonlinear Optical Properties ◽  
Optical Rectification

Simultaneous effects of magnetic field, pressure and temperature on the exciton binding energies are found in a 9.0 1.0 6.0 4.0 GaAs P / GaAs P quantum dot. Numerical calculations are carried out taking into consideration of spatial confinement effect. The cylindrical system is taken in the present problem with the strain effects. The electronic properties and the optical properties are found with the combined effects of magnetic field strength, hydrostatic pressure and temperature values. The exciton binding energies and the nonlinear optical properties are carried out taking into consideration of geometrical confinement and the external perturbations.Compact density approach is employed to obtain the nonlinear optical properties. The optical rectification coefficient is obtained with the photon energy in the presence of pressure, temperature and external magnetic field strength. Pressure and temperature dependence on nonlinear optical susceptibilities of generation of second and third order harmonics as a function of incident photon energy are brought out in the influence of magnetic field strength. The result shows that the electronic and nonlinear optical properties are significantly modified by the applications of external perturbations in a 9.0 1.0 6.0 4.0 GaAs P / GaAs P quantum dot.

Divergence of Many-Body Perturbation Theory for Noncovalent Interactions of Large Molecules

2019 ◽  
Author(s):  
Brian Nguyen ◽  
Guo P Chen ◽  
Matthew M. Agee ◽  
Asbjörn M. Burow ◽  
Matthew Tang ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
System Size ◽  
State Density ◽  
Second Order ◽  
Binding Energies ◽  
Basis Set ◽  
Many Body ◽  
Many Body Perturbation Theory ◽  
Relative Errors ◽  
Ground State Density

Prompted by recent reports of large errors in noncovalent interaction (NI) energies obtained from many-body perturbation theory (MBPT), we compare the performance of second-order Møller–Plesset MBPT (MP2), spin-scaled MP2, dispersion-corrected semilocal density functional approximations (DFA), and the post-Kohn–Sham random phase approximation (RPA) for predicting binding energies of supramolecular complexes contained in the S66, L7, and S30L benchmarks. All binding energies are extrapolated to the basis set limit, corrected for basis set superposition errors, and compared to reference results of the domain-based local pair-natural orbital coupled-cluster (DLPNO-CCSD(T)) or better quality. Our results confirm that MP2 severely overestimates binding energies of large complexes, producing relative errors of over 100% for several benchmark compounds. RPA relative errors consistently range between 5-10%, significantly less than reported previously using smaller basis sets, whereas spin-scaled MP2 methods show limitations similar to MP2, albeit less pronounced, and empirically dispersion-corrected DFAs perform almost as well as RPA. Regression analysis reveals a systematic increase of relative MP2 binding energy errors with the system size at a rate of approximately 1‰ per valence electron, whereas the RPA and dispersion-corrected DFA relative errors are virtually independent of the system size. These observations are corroborated by a comparison of computed rotational constants of organic molecules to gas-phase spectroscopy data contained in the ROT34 benchmark. To analyze these results, an asymptotic adiabatic connection symmetry-adapted perturbation theory (AC-SAPT) is developed which uses monomers at full coupling whose ground-state density is constrained to the ground-state density of the complex. Using the fluctuation–dissipation theorem, we obtain a nonperturbative “screened second-order” expression for the dispersion energy in terms of monomer quantities which is exact for non-overlapping subsystems and free of induction terms; a first-order RPA-like approximation to the Hartree, exchange, and correlation kernel recovers the macroscopic Lifshitz limit. The AC-SAPT expansion of the interaction energy is obtained from Taylor expansion of the coupling strength integrand. Explicit expressions for the convergence radius of the AC-SAPT series are derived within RPA and MBPT and numerically evaluated. Whereas the AC-SAPT expansion is always convergent for nondegenerate monomers when RPA is used, it is found to spuriously diverge for second-order MBPT, except for the smallest and least polarizable monomers. The divergence of the AC-SAPT series within MBPT is numerically confirmed within RPA; prior numerical results on the convergence of the SAPT expansion for MBPT methods are revisited and support this conclusion once sufficiently high orders are included. The cause of the failure of MBPT methods for NIs of large systems is missing or incomplete “electrodynamic” screening of the Coulomb interaction due to induced particle–hole pairs between electrons in different monomers, leaving the effective interaction too strong for AC-SAPT to converge. Hence, MBPT cannot be considered reliable for quantitative predictions of NIs, even in moderately polarizable molecules with a few tens of atoms. The failure to accurately account for electrodynamic polarization makes MBPT qualitatively unsuitable for applications such as NIs of nanostructures, macromolecules, and soft materials; more robust non-perturbative approaches such as RPA or coupled cluster methods should be used instead whenever possible.<br>

On the Adsorption of Aspartate Derivatives to Calcite Surfaces in Aqueous Environment

2020 ◽  
Author(s):  
Robert Stepic ◽  
Lara Jurković ◽  
Ksenia Klementyeva ◽  
Marko Ukrainczyk ◽  
Matija Gredičak ◽  
...  
Keyword(s):  
Active Sites ◽  
Realistic Model ◽  
Binding Energies ◽  
Inhibition Mechanism ◽  
Aqueous Environment ◽  
Binding Modes ◽  
Carboxylate Groups ◽  
Dissolved Ions ◽  
Living Organisms ◽  
Dynamics Simulations

In many living organisms, biomolecules interact favorably with various surfaces of calcium carbonate. In this work, we have considered the interactions of aspartate (Asp) derivatives, as models of complex biomolecules, with calcite. Using kinetic growth experiments, we have investigated the inhibition of calcite growth by Asp, Asp2 and Asp3.This entailed the determination of a step-pinning growth regime as well as the evaluation of the adsorption constants and binding free energies for the three species to calcite crystals. These latter values are compared to free energy profiles obtained from fully atomistic molecular dynamics simulations. When using a flat (104) calcite surface in the models, the measured trend of binding energies is poorly reproduced. However, a more realistic model comprised of a surface with an island containing edges and corners, yields binding energies that compare very well with experiments. Surprisingly, we find that most binding modes involve the positively charged, ammonium group. Moreover, while attachment of the negatively charged carboxylate groups is also frequently observed, it is always balanced by the aqueous solvation of an equal or greater number of carboxylates. These effects are observed on all calcite features including edges and corners, the latter being associated with dominant affinities to Asp derivatives. As these features are also precisely the active sites for crystal growth, the experimental and theoretical results point strongly to a growth inhibition mechanism whereby these sites become blocked, preventing further attachment of dissolved ions and halting further growth.

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