Alloy Engineering of Defect Properties in Semiconductors: Suppression of Deep Levels in Transition-Metal Dichalcogenides
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14 SOLAR ENERGY↗
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Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles
The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding of phonon-induced (de)localization is lacking, in particular, how localized states form, the role of specific vibrations, and the relative importance of quantum and thermal nuclear fluctuations. Here, we present a first-principles study of these phenomena in solid pentacene, a prototypical molecular crystal, capturing the formation of bound excitons, exciton-phonon coupling to all orders, and phonon anharmonicity, using density functional theory, the ab initio GW-Bethe-Salpeter equation approach, finite-difference, and path integral techniques. In this study, we find that for pentacene zero-point nuclear motion causes uniformly strong localization, with thermal motion providing additional localization only for Wannier-Mott-like excitons. Anharmonic effects drive temperature-dependent localization, and, while such effects prevent the emergence of highly delocalized excitons, we explore the conditions under which these might be realized
74 ATOMIC AND MOLECULAR PHYSICS↗
Trap-Assisted Auger-Meitner Recombination from First Principles
Trap-assisted nonradiative recombination is known to limit the efficiency of optoelectronic devices, but the conventional multiphonon emission (MPE) process fails to explain the observed loss in wide-band-gap materials. Here, we highlight the role of trap-assisted Auger-Meitner (TAAM) recombination and present a first-principles methodology to determine TAAM rates due to defects or impurities in semiconductors or insulators. We assess the impact on efficiency of light emitters in a recombination cycle that may include both TAAM and carrier capture via MPE. We apply the formalism to the technologically relevant case study of a calcium impurity in InGaN, where a Shockley-Read-Hall recombination cycle involving MPE alone cannot explain the experimentally observed nonradiative loss. We find that, for band gaps larger than 2.5 eV, the inclusion of TAAM results in recombination rates that are orders of magnitude larger than recombination rates based on MPE alone, demonstrating that TAAM can be a dominant nonradiative process in wide-band-gap materials. Furthermore, our computational formalism is general and can be applied to the calculation of TAAM rates in any semiconducting or insulating material.
36 MATERIALS SCIENCE↗
Blue-green emission from epitaxial yet cation-disordered ZnGeN 2 - x O x
ZnGeN 2 offers a low-cost alternative to InGaN with the potential for band-gap tuning to span the green gap using cation site ordering. The addition of oxygen on the anion site creates an additional degree of electronic tunability. Here, we investigate the structure and optoelectronic properties of an epitaxial ZnGeN 2-x O x thin film library grown by combinatorial co-sputtering on c-Al 2 O 3 . Samples exhibit x-ray diffraction patterns and x-ray pole figures characteristic of a wurtzite (cation-disordered) structure with the expected sixfold in-plane symmetry. Transmission electron microscopy reveals a semicoherent interface with periodic dislocations that relieve strain from the large lattice mismatch and also confirms the in-plane and out-of-plane crystallographic orientation. Room-temperature photoluminescence exhibits peaks between 2.4 and 2.8 eV which are consistent with a sharp absorption onset observed by UV-vis spectroscopy. These results demonstrate low-cost synthesis of optically active yet cation disordered ZnGeN 2-x O x , indicating a path toward application as a blue-green emitter.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
X-ray atomic mapping of quantum dots
We report a model-independent atomic-mapping technique for quantum dots (QDs) by combining Bragg reflection x-ray standing wave (XSW) and grazing incidence diffraction (GID) measurements. In this study, we choose GaAs capped InGaAs QDs/GaAs(001) as a model system to show the locations and arrangements of indium atoms within the QDs along various [hkl] directions. This technique directly reveals the actual amount of positional anisotropy and ordering fraction of indium atoms within the QDs by probing the (1¯11), (111), (311), (1¯31), (113), and (1¯13) crystallographic planes. We find that indium atoms are outwardly shifted along the [001] direction by small fractions of the lattice constant, 0.04a GaAs and 0.06a GaAs from Ga sites for 50- and 150-Å GaAs capped InGaAs QDs, respectively. We observe that an improved coherency factor of the indium atoms within the QDs by 45–60% along the [001] and [011] directions reduces the photoluminescence linewidth by 22%, thus making the QDs efficient for QD-laser and optoelectronic device applications. Here, we also find that the position and ordering of In atoms along the (113) and (1¯13) planes are most sensitive to the thickness of the GaAs cap layer. Our XSW-based results are supported by numerical calculations using a QD-macroscopic structural model based on our GID study. We thus show that this atomic-mapping technique will be useful for studying various quantum structures and tuning their properties.
36 MATERIALS SCIENCE↗
Bending as a control knob for the electronic and optical properties of phosphorene nanoribbons
We have assessed mechanical bending as a powerful controlling tool for the electronic structure and optical properties of phosphorene nanoribbons. We use state-of-the-art density functional approximations in our work. The overall performance of the recently developed meta-generalized gradient approximation (meta-GGA) mTASK [Phys. Rev. Materials 5, 063803 (2021)] functional establishes the method as a useful alternative to the screened hybrid HSE06 for better band gaps of phosphorene nanoribbons. We present a detailed analysis to interpret the optical absorption of bent phosphorene nanoribbons using the GW-Bethe-Salpeter approximation. Finally, we demonstrate the important role of the unoccupied in-gap state and conclude that this in-gap state in armchair nanoribbons introduced by bending can significantly affect the properties of low-energy excitons and add some useful opportunities for applications in optoelectronic devices.
36 MATERIALS SCIENCE↗
Colloquium : Excitons in atomically thin transition metal dichalcogenides
Atomically thin materials such as graphene and monolayer transition metal dichalcogenides (TMDs) exhibit remarkable physical properties resulting from their reduced dimensionality and crystal symmetry. The family of semiconducting transition metal dichalcogenides is an especially promising platform for fundamental studies of two-dimensional (2D) systems, with potential applications in optoelectronics and valleytronics due to their direct band gap in the monolayer limit and highly efficient light-matter coupling. A crystal lattice with broken inversion symmetry combined with strong spin-orbit interactions leads to a unique combination of the spin and valley degrees of freedom. In addition, the 2D character of the monolayers and weak dielectric screening from the environment yield a significant enhancement of the Coulomb interaction. The resulting formation of bound electron-hole pairs, or excitons, dominates the optical and spin properties of the material. In this article, recent progress in understanding of the excitonic properties in monolayer TMDs is reviewed and future challenges are laid out. Discussed are the consequences of the strong direct and exchange Coulomb interaction, exciton light-matter coupling, and influence of finite carrier and electron-hole pair densities on the exciton properties in TMDs. Finally, the impact on valley polarization is described and the tuning of the energies and polarization observed in applied electric and magnetic fields is summarized.
36 MATERIALS SCIENCE↗
Electronic and optical device applications of hollow cathode plasma assisted atomic layer deposition based GaN thin films
Electronic and optoelectronic devices, namely, thin film transistors (TFTs) and metal–semiconductor–metal (MSM) photodetectors, based on GaN films grown by hollow cathode plasma-assisted atomic layer deposition (PA-ALD) are demonstrated. Resistivity of GaN thin films and metal-GaN contact resistance are investigated as a function of annealing temperature. Effect of the plasma gas and postmetallization annealing on the performances of the TFTs as well as the effect of the annealing on the performance of MSM photodetectors are studied. Dark current to voltage and responsivity behavior of MSM devices are investigated as well. TFTs with the N{sub 2}/H{sub 2} PA-ALD based GaN channels are observed to have improved stability and transfer characteristics with respect to NH{sub 3} PA-ALD based transistors. Dark current of the MSM photodetectors is suppressed strongly after high-temperature annealing in N{sub 2}:H{sub 2} ambient.
42 ENGINEERING↗
Investigation of electrochemical etch differences in AlGaAs heterostructures using Cl{sub 2} ion beam assisted etching
A deeply etched, anisotropic 45° and 90° mirror technology is developed for Al{sub x}Ga{sub 1−x}As heterostructures using a Cl{sub 2} ion beam assisted etching system. When etching vertically, using a conductive low-erosion Ni mask, electrochemical etch differences between layers with various Al mole fractions caused nonuniform sidewall profiles not seen in semi-insulating GaAs test samples. These variations, based on alloy composition, were found to be negligible when etching at a 45°. A Si{sub 3}N{sub 4}-Ni etch mask is designed in order to electrically isolate charge buildup caused by the incoming Ar{sup +} ion beam to the Ni layer, preventing conduction to the underlying epitaxial layers. This modification produced smoothly etched facets, up to 8 μm in depth, enabling fabrication of substrate–surface-emitting slab-coupled optical waveguide lasers and other optoelectronic devices.
36 MATERIALS SCIENCE↗
Atomic layer deposition of (K,Na)(Nb,Ta)O{sub 3} thin films
Thin films of complex alkali oxides are frequently investigated due to the large range of electric effects that are found in this class of materials. Their piezo- and ferroelectric properties also place them as sustainable lead free alternatives in optoelectronic devices. Fully gas-based routes for deposition of such compounds are required for integration into microelectronic devices that need conformal thin films with high control of thickness- and composition. The authors here present a route for deposition of materials in the (K,Na)(Nb,Ta)O{sub 3}-system, including the four end members NaNbO{sub 3}, KNbO{sub 3}, NaTaO{sub 3}, and KTaO{sub 3}, using atomic layer deposition with emphasis on control of stoichiometry in such mixed quaternary and quinary compunds.
42 ENGINEERING↗
Review Article: Progress in fabrication of transition metal dichalcogenides heterostructure systems
Transition metal dichalcogenide (TMDC) semiconductors have attracted significant attention because of their rich electronic/photonic properties and importance for fundamental research and novel device applications. These materials provide a unique opportunity to build up high quality and atomically sharp heterostructures because of the nature of weak van der Waals interlayer interactions. The variable electronic properties of TMDCs (e.g., band gap and their alignment) provide a platform for the design of novel electronic and optoelectronic devices. The integration of TMDC heterostructures into the semiconductor industry is presently hindered by limited options in reliable production methods. Many exciting properties and device architectures which have been studied to date are, in large, based on the exfoliation methods of bulk TMDC crystals. These methods are generally more difficult to consider for large scale integration processes, and hence, continued developments of different fabrication strategies are essential for further advancements in this area. In this review, the authors highlight the recent progress in the fabrication of TMDC heterostructures. The authors will review several methods most commonly used to date for controllable heterostructure formation. One of the focuses will be on TMDC heterostructures fabricated by thermal chemical vapor deposition methods which allow for the control over the resulting materials, individual layers and heterostructures. Another focus would be on the techniques for selective growth of TMDCs. The authors will discuss conventional and unconventional fabrication methods and their advantages and drawbacks and will provide some guidance for future improvements. Mask-assisted and mask-free methods will be presented, which include traditional lithographic techniques (photo- or e-beam lithography) and some unconventional methods such as the focus ion beam and the recently developed direct-write patterning approach, which are shown to be promising for the fabrication of quality TMDC heterostructures.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Transferable GeSn ribbon photodetectors for high-speed short-wave infrared photonic applications
We experimentally demonstrate a low-cost transfer process of GeSn ribbons to insulating substrates for short-wave infrared (SWIR) sensing/imaging applications. By releasing the original compressive GeSn layer to nearly fully relaxed state GeSn ribbons, the room-temperature spectral response of the photodetector is further extended to 3.2 μm, which can cover the entire SWIR range. Compared with the as-grown GeSn reference photodetectors, the fabricated GeSn ribbon photodetectors have a fivefold improvement in the light-to-dark current ratio, which can improve the detectivity for high-performance photodetection. The transient performance of a GeSn ribbon photodetector is investigated with a rise time of about 40 μs, which exceeds the response time of most GeSn (Ge)-related devices. In addition, this transfer process can be applied on various substrates, making it a versatile technology that can be used for various applications ranging from optoelectronics to large-area electronics. These results provide insightful guidance for the development of low-cost and high-speed SWIR photodetectors based on Sn-containing group IV low-dimensional structures.
42 ENGINEERING↗
Carrier lifetimes of >1 μs in Sn-Pb perovskites enable efficient all-perovskite tandem solar cells
All-perovskite–based polycrystalline thin-film tandem solar cells have the potential to deliver efficiencies of >30%. However, the performance of all-perovskite–based tandem devices has been limited by the lack of high-efficiency, low–band gap tin-lead (Sn-Pb) mixed-perovskite solar cells (PSCs). We found that the addition of guanidinium thiocyanate (GuaSCN) resulted in marked improvements in the structural and optoelectronic properties of Sn-Pb mixed, low–band gap (~1.25 electron volt) perovskite films. The films have defect densities that are lower by a factor of 10, leading to carrier lifetimes of greater than 1 microsecond and diffusion lengths of 2.5 micrometers. These improved properties enable our demonstration of >20% efficient low–band gap PSCs. When combined with wider–band gap PSCs, we achieve 25% efficient four-terminal and 23.1% efficient two-terminal all-perovskite–based polycrystalline thin-film tandem solar cells.
14 SOLAR ENERGY↗
A Structural and Ellipsometric Investigation of Thin Gallium Oxide Layers Deposited on Si by Means of Laser Deposition
The morphology of Ga{sub 2}O{sub 3} layers deposited on a silicon substrate by pulse laser deposition is studied using scanning electron microscopy in the thickness range of 30–200 nm. Using spectroscopic ellipsometry in the wavelength range from 250 to 900 nm, the thickness of layers and dispersion of their optical parameters (complex pseudodielectric function ε, refractive and absorptive indices) have been determined and the fraction of voids has been estimated in the scope of the Bruggeman effective medium approximation. In the spectrum of the imaginary part ε{sub 2}, there is observed an increase in values in the region of energy E = 4.8 eV corresponding to the direct interband transition in the Ga{sub 2}O{sub 3} structure. X-ray structure analysis showed the presence of peaks typical for the β-Ga{sub 2}O{sub 3} structure. The results of the investigations can be used for the formation of wide-bandgap gallium oxide layers in developing devices of power electronics and in creating optoelectronic devices for the UV range.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Al{sub x}Ga{sub 1−x}As/GaAs(100) hetermostructures with anomalously high carrier mobility
Structural and spectroscopic methods are used to study the epitaxial layers of n-type Al{sub x}Ga{sub 1−x}As solid solutions produced by the metal-organic chemical vapor deposition method. It is shown that, when Al{sub x}Ga{sub 1−x}As solid solutions are doped with carbon to a level of (1.2–6.7) × 10{sup 17} cm{sup −3}, the electron mobility is anomalously high for the given impurity concentration and twice exceeds the calculated value. It is assumed that the ordered arrangement of carbon in the metal sublattice of the solid solution leads to a change in the average distance between impurity ions, i.e., to an increase in the mean free path of the carriers and, consequently, in the carrier mobility. The observed effect has immediate practical importance in the search for various technological ways of increasing the operating speed of functional elements of modern optoelectronic devices. The effect of the anomalously high carrier mobility in the epitaxial layer of a heteropair opens up new opportunities for the development of new structures on the basis of Al{sub x}Ga{sub 1−x}As compounds.
36 MATERIALS SCIENCE↗
Structural properties of ZnO:Al films produced by the sol–gel technique
ZnO:Al films are produced by sol–gel deposition at temperatures of 350–550°C, using different types of reagents. Atomic-force microscopy, X-ray diffraction analysis, Raman spectroscopy, and optical transmittance measurements are used to study the dependence of the structural, morphological, and optical properties of the ZnO:Al coatings on the conditions of deposition. The optical conditions for the production of ZnO:Al layers with preferred orientation in the [001] direction and distinguished by small surface roughness are established. The layers produced in the study possess optical transmittance at a level of up to 95% in a wide spectral range and can be used in optoelectronic devices.
36 MATERIALS SCIENCE↗
Effect of self-organization, defects, impurities, and autocatalytic processes on the parameters of ZnO films and nanorods
The effects of the parameters of ZnO-film deposition onto different substrates using the method of ac magnetron sputtering in a gas mixture of argon and oxygen hare studied. The phenomenon of self-organization is observed, which leads to invariability of the surface morphology of the ZnO films upon a variation in the substrate materials and deposition parameters. The parameters of the macro- and micro-photoluminescence spectra of the films differ insignificantly from the parameters of the photoluminescence spectra of bulk ZnO crystals obtained by the method of hydrothermal growth. The presence of intense emission with a narrow full-width at half-maximum (FWHM) in different regions of the spectrum allows ZnO films obtained by magnetron sputtering doped with rare-earth metal impurities (REIs) to be considered as a promising material for the creation of optoelectronic devices working in a broad spectral range. The possibility of the implementation of magnetic ordering upon legierung with REIs significantly broadens the functional possibilities of ZnO films. The parameters of the photoluminescence spectra of ZnO nanorods are determined by their geometrical parameters and by the concentration and type of the impurities introduced.
36 MATERIALS SCIENCE↗
Hybrid GaAs/AlGaAs Nanowire—Quantum dot System for Single Photon Sources
III–V nanowires, or a combination of the nanowires with quantum dots, are promising building blocks for future optoelectronic devices, in particular, single-photon emitters, lasers and photodetectors. In this work we present results of molecular beam epitaxial growth of combined nanostructures containing GaAs quantum dots inside AlGaAs nanowires on a silicon substrate showing a new way to combine quantum devices with Si technology.
36 MATERIALS SCIENCE↗