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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Effect of defects on reaction of NiO surface with Pb-contained solution

In order to understand the role of defects in chemical reactions, we used two types of samples, which are molecular beam epitaxy (MBE) grown NiO(001) film on Mg(001) substrate as the defect free NiO prototype and NiO grown on Ni(110) single crystal as the one with defects. In-situ observations for oxide-liquid interfacial structure and surface morphology were performed for both samples in water and Pb-contained solution using high-resolution X-ray reflectivity and atomic force microscopy. For the MBE grown NiO, no significant changes were detected in the high-resolution X-ray reflectivity data with monotonic increase in roughness. Meanwhile, in the case of native grown NiO on Ni(110), significant changes in both the morphology and atomistic structure at the interface were observed when immersed in water and Pb-contained solution. Our results provide simple and direct experimental evidence of the role of the defects in chemical reaction of oxide surfaces with both water and Pb-contained solution.

Kim, Jongjin↗
DOE OSTI2016

Solar Energy Conversion Properties and Defect Physics of ZnSiP2

Implementation of an optically active material on silicon has been a persistent technological challenge. For tandem photovoltaics using a Si bottom cell, as well as for other optoelectronic applications, there has been a longstanding need for optically active, wide band gap materials that can be integrated with Si. ZnSiP2 is a stable, wide band gap (2.1 eV) material that is lattice matched with silicon and comprised of inexpensive elements. As we show in this paper, it is also a defect-tolerant material. Here, we report the first ZnSiP2 photovoltaic device. We show that ZnSiP2 has excellent photoresponse and high open circuit voltage of 1.3 V, as measured in a photoelectrochemical configuration. The high voltage and low band gap-voltage offset are on par with much more mature wide band gap III-V materials. Photoluminescence data combined with theoretical defect calculations illuminate the defect physics underlying this high voltage, showing that the intrinsic defects in ZnSiP2 are shallow and the minority carrier lifetime is 7 ns. These favorable results encourage the development of ZnSiP2 and related materials as photovoltaic absorber materials.

14 SOLAR ENERGY↗
DOE OSTI2016

Defect properties of the two-dimensional (CH 3 NH 3 ) 2 Pb(SCN) 2 I 2 perovskite: a density-functional theory study

Recently, solar cells based on 2D (CH 3 NH 3 ) 2 Pb(SCN) 2 I 2 perovskite have realized a power conversion efficiency of 3.23%. In this work, we study the defect properties of (CH 3 NH 3 ) 2 Pb(SCN) 2 I 2 through density-functional theory calculations. It is found that the lower crystal structure dimensionality of (CH 3 NH 3 ) 2 Pb(SCN) 2 I 2 makes the valence band maximum lower and the conduction band minimum higher as compared to its 3D CH 3 NH 3 PbI 3 perovskite counterpart, resulting in relatively deeper defect transition levels. Our calculated defect formation energies suggest that if the 2D (CH 3 NH 3 ) 2 Pb(SCN) 2 I 2 perovskite absorbers are synthesized under Pb-poor and I-rich conditions, the dominant defects should be Pb vacancies, which create shallow levels. Finally, the resultant perovskite films are expected to exhibit p-type conductivity with a relatively long carrier lifetime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Influence of defects and dopants on the photovoltaic performance of Bi 2 S 3 : First-principles insights

Bi 2 S 3 has attracted extensive attention recently as a light-absorber, sensitizer or electron acceptor material in various solar cells. Using first-principles calculations, we find that the photovoltaic efficiency of Bi 2 S 3 solar cells is limited by its intrinsic point defects, i.e., both S vacancy and S interstitial can have high concentration and produce deep defect levels in the bandgap, leading to non-radiative recombination of electron–hole carriers and reduced minority carrier lifetime. Unexpectedly most of the intrinsic defects in Bi 2 S 3 , including even the S interstitial, act as donor defects, explaining the observed n-type conductivity and also causing the high p-type conductivity impossible thermodynamically. Doping in Bi 2 S 3 by a series of extrinsic elements is studied, showing that most of the dopant elements such as Cu, Br and Cl make the material even more n-type and only Pb doping makes it weakly p-type. Based on this, we propose that the surface region of n-type Bi 2 S 3 nanocrystals in p-PbS/n-Bi 2 S 3 nano-heterojunction solar cells may be type-inverted into p-type due to Pb doping, with a buried p–n junction formed in the Bi 2 S 3 nanocrystals, which provides a new explanation to the longer carrier lifetime and higher efficiency. Lastly, considering the relatively low conduction band and high n-type conductivity, we predict that Cu, Br and Cl doped Bi 2 S 3 may be an ideal n-type electron acceptor or counter electrode material, while the performance of Bi 2 S 3 as a light-absorber or sensitizer material is intrinsically limited.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Quantification of defects engineered in single layer MoS 2

Atomic defects are controllably introduced in suspended single layer molybdenum disulfide (1L MoS 2 ) using helium ion beam. Vacancies exhibit one missing atom of molybdenum and a few atoms of sulfur. Quantification was done using a Scanning Transmission Electron Microscope (STEM) with an annular detector. Experimentally accessible inter-defect distance was employed to measure the degree of crystallinity in 1L MoS 2 . A correlation between the appearance of an acoustic phonon mode in the Raman spectra and the inter-defect distance was established, which introduces a new methodology for quantifying defects in two-dimensional materials such as MoS 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The structures of ordered defects in thiocyanate analogues of Prussian Blue

We report the structures of six new divalent transition metal hexathiocyanatobismuthate frameworks with the generic formula $\Big\{ M[Bi(SCN)_6]_\frac{2+x}{3} \Big\}$ $\{guest\}^{x+}$, M = Mn, Co, Ni and Zn. These frameworks are defective analogues of the perovskite-derived trivalent transition metal hexathiocyanatobismuthates M III [Bi(SCN) 6 ]. The defects in these new thiocyanate frameworks order and produce complex superstructures due to the low symmetry of the parent structure, in contrast to the related and more well-studied cyanide Prussian Blue analogues. Despite the close similarities in the chemistries of these four transition metal cations, we find that each framework contains a different mechanism for accommodating the lowered transition metal charge, making use of some combination of Bi(SCN) 6 3- vacancies, M Bi antisite defects, water substitution for thiocyanate, adventitious extra-framework cations and reduced metal coordination number. These materials provide an unusually clear view of defects in molecular framework materials and their variety suggests that similar richness may be waiting to be uncovered in other hybrid perovskite frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Interplay between microstructure, defect states, and mobile charge generation in transition metal dichalcogenide heterojunctions

Two-dimensional transition metal dichalcogenides (2D-TMDCs) have gained attention for their promise in next-generation energy-harvesting and quantum computing technologies, but realizing these technologies requires a greater understanding of TMDC properties that influence their photophysics. To this end, we discuss here the interplay between TMDC microstructure and defects with the charge generation yield, lifetime, and mobility. As a model system, we compare monolayer-only and monolayer-rich MoS 2 grown by chemical vapor deposition, and we employ the TMDCs in Type-II charge-separating heterojunctions with semiconducting single-walled carbon nanotubes (s-SWCNTs). Our results suggest longer lifetimes and higher yields of mobile carriers in samples containing a small fraction of defect-rich multilayer islands on predominately monolayer MoS 2 . Compared to the monolayer-only heterojunctions, the carrier lifetimes increase from 0.73 μs to 4.71 μs, the hole transfer yield increases from 23% to 34%, and the electron transfer yield increases from 39% to 59%. We reach these conclusions using a unique combination of microwave photoconductivity (which probes only mobile carriers) along with transient absorption spectroscopy (which identifies spectral signatures unique to each material and type of photoexcited quasiparticle, but does not probe mobility). Overall, our results highlight the substantial changes in photophysics that can occur from small changes in TMDC microstructure and defect density, where the presence of defects does not necessarily preclude improvements in charge generation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

First-principles study of the defect-activity and optical properties of FAPbCl 3

With promising solar cell applications, organic–inorganic lead halide perovskites belong to a novel and rapidly developing class of semiconducting materials. Unlike its well-investigated iodide counterparts, formamidinium lead chloride (FAPbCl 3 ) is a much less studied perovskite that shows superior stability and surprisingly high selectivity and sensitivity towards certain gas analytes. The origin of the sensing ability of this perovskite material can be traced to its high defect tolerance and the existence of some defects which act as the “lock” to a certain gas analyte's “key”. In this work, we deepen the understanding of this proven perovskite sensor through first-principles computational study of its defect formation energies, charge transition energies, and optical properties. These studies are done with the widely used GGA exchange–correlation functional PBE and the newer meta-GGA functional SCAN, both incorporating the Grimme's D3 dispersion correction. Additionally, we also consider experimental conditions and the effect of temperature on electron screening in the simulations, which demonstrates that screening is particularly important when considering high oxidation states of the defects. We also note the importance of antisites in the Fermi Pinning as well as the importance of FA disorder, which are previously unreported insights.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Localizing tetrahedral aluminum in nitrate-bearing gibbsite to constrain defect-impurity coupling

The enhanced radiolytic stability of gibbsite (α-Al(OH) 3 ) containing trace nitrate (NO 3 − ) is a phenomenon in nuclear waste management, but its structural origins remain unresolved. Motivated by the detection of minority tetrahedral aluminum (T d ) defects in synthetic gibbsite, we hypothesized that these sites may participate in NO 3 − retention or mediate H 2 suppression. To evaluate this, we combined orthogonal techniques comprised of spatially selective solid-state 27 Al MAS NMR, comparative spectroscopy, and density functional theory (DFT) modeling. Paramagnetic editing and dynamic nuclear polarization (DNP) MAS NMR confirm that T d defects are confined to the particle interior. DFT calculations reveal no energetic stabilization of NO 3 − near T d sites. Comparative NMR analysis shows that T d is also present in chloride-bearing gibbsite, which exhibits high radiolytic hydrogen yields. These three independent disqualifications rule out T d as a structural contributor to nitrate-mediated suppression and narrow the scope of defect-driven explanations. The findings redirect mechanistic attention away from coordination defects and toward redox-active impurity pathways, providing a refined foundation for understanding radiation tolerance in Al(OH) 3 .

Graham, Trent R. [Pacific Northwest National Labor↗
DOE OSTI2025

Hybridization of colloidal handlebodies with singular defects and topological solitons in chiral liquid crystals

Topology can manifest itself in colloids when quantified by invariants like Euler characteristics of nonzero-genus colloidal surfaces, albeit spherical colloidal particles are most often studied, and colloidal particles with complex topology are rarely considered. On the other hand, singular defects and topological solitons often define the physical behavior of the molecular alignment director fields in liquid crystals. Interestingly, nematic liquid crystalline dispersions of colloidal particles allow for probing the interplay between topologies of surfaces and fields, but only a limited number of such cases have been explored so far. Here, we study the hybridization of topological solitons, singular defects, and topologically nontrivial colloidal particles with the genus of surfaces different from zero in a chiral nematic liquid crystal phase. Hybridization occurs when distortions separately induced by colloidal particles and LC solitons overlap, leading to energy minimization-driven redistribution of director field deformations and defects. As a result, hybrid director configurations emerge, combining topological features from both components. We uncover a host of director field configurations complying with topological theorems, which can be controlled by applying electric fields. Rotational and translational dynamics arise due to the nonreciprocal evolution of the director fields in response to alternating electric fields of different frequencies. These findings help define a platform for controlling topologically hyper-complex colloidal structures and dynamics with electrically reconfigurable singular defects and topological solitons induced by colloidal handlebodies.

Lee, Jun-Yong [Hiroshima Univ. (Japan)]↗
DOE OSTI2013

Di-interstitial defect in silicon revisited

Infrared spectroscopy was used to study the defect spectrum of Cz-Si samples following fast neutron irradiation. We mainly focus on the band at 533 cm{sup −1}, which disappears from the spectra at ∼170 °C, exhibiting similar thermal stability with the Si-P6 electron paramagnetic resonance (EPR) spectrum previously correlated with the di-interstitial defect. The suggested structural model of this defect comprises of two self-interstitial atoms located symmetrically around a lattice site Si atom. The band anneals out following a first-order kinetics with an activation energy of 0.88 ± 0.3 eV. This value does not deviate considerably from previously quoted experimental and theoretical values for the di-interstitial defect. The present results indicate that the 533 cm{sup −1} IR band originates from the same structure as that of the Si-P6 EPR spectrum.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Quantum efficiency affected by localized carrier distribution near the V-defect in GaN based quantum well

It is known that due to the formation of in-plane local energy barrier, V-defects can screen the carriers which non-radiatively recombine in threading dislocations (TDs) and hence, enhance the internal quantum efficiency in GaN based light-emitting diodes. By a theoretical modeling capable of describing the inhomogeneous carrier distribution near the V-defect in GaN based quantum wells, we show that the efficient suppression of non-radiative (NR) recombination via TD requires the local energy barrier height of V-defect larger than ∼80 meV. The NR process in TD combined with V-defect influences the quantum efficiency mainly in the low injection current density regime suitably described by the linear dependence of carrier density. We provide a simple phenomenological expression for the NR recombination rate based on the model result.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The effect of magnetic field on bistability in 1D photonic crystal doped by magnetized plasma and coupled nonlinear defects

In this work, we study the defect mode and bistability behavior of 1-D photonic band gap structure with magnetized plasma and coupled nonlinear defects. The transfer matrix method has been employed to investigate the magnetic field effect on defect mode frequency and bistability threshold. The obtained results show that the frequency of defect mode and bistability threshold can be altered, without changing the structure of the photonic multilayer. Therefore, the bistability behavior of the subjected structure in the presence of magnetized plasma can be utilized in manufacturing wide frequency range devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Ab initio calculations on magnetism induced by composite defects in magnesium oxide

The local magnetic state induced by the composite defects, composed of an oxygen vacancy and a nitrogen substituting oxygen, in magnesium oxide has been studied by using ab initio calculation based on density functional theory. The calculated results show that local magnetic moment can be induced by the composite defects around the oxygen vacancy, when the exchange split of the oxygen vacancy is enhanced either by the hybridization between the N-p and nearest neighbor O-p orbitals or by applying on-site Coulomb repulsion (U) and exchange interaction (J). We show that the magnetic state induced by the composite defect is energetically more stable than the non-magnetic state. In addition, we show that the U and J applied on the p-orbitals of N and O atoms may significantly impact the calculated magnetic state of the composite defect, resulting in magnetic state for a configuration that is non-magnetic by generalized gradient approximation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A methodology to identify and quantify mobility-reducing defects in 4H-silicon carbide power metal-oxide-semiconductor field-effect transistors

In this paper, we present a methodology for the identification and quantification of defects responsible for low channel mobility in 4H-Silicon Carbide (SiC) power metal-oxide-semiconductor field-effect transistors (MOSFETs). To achieve this, we use an algorithm based on 2D-device simulations of a power MOSFET, density functional simulations, and measurement data. Using physical modeling of carrier mobility and interface traps, we reproduce the experimental I-V characteristics of a 4H-SiC doubly implanted MOSFET through drift-diffusion simulation. We extract the position of Fermi level and the occupied trap density as a function of applied bias and temperature. Using these inputs, our algorithm estimates the number of possible trap types, their energy levels, and concentrations at 4H-SiC/SiO{sub 2} interface. Subsequently, we use density functional theory (DFT)-based ab initio simulations to identify the atomic make-up of defects causing these trap levels. We study silicon vacancy and carbon di-interstitial defects in the SiC side of the interface. Our algorithm indicates that the D{sub it} spectrum near the conduction band edge (3.25 eV) is composed of three trap types located at 2.8–2.85 eV, 3.05 eV, and 3.1–3.2 eV, and also calculates their densities. Based on DFT simulations, this work attributes the trap levels very close to the conduction band edge to the C di-interstitial defect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Influence of gadolinium doping on the structure and defects of ceria under fuel cell operating temperature

Correlation between atomic positional shift, oxygen vacancy defects, and oxide ion conductivity in doped ceria system has been established in the gadolinium doped ceria system from X-ray diffraction (XRD) and Raman spectroscopy study at operating temperature (300–600 °C) of Intermediate Temperature Solid Oxide Fuel Cell (IT-SOFC). High temperature XRD data are used to quantify atomic positional shift from mean position with temperature. The Raman spectroscopy study shows additional vibration modes related to ordering of defect spaces (Gd{sub Ce}{sup ′}−V{sub o}{sup ••}){sup *} and (2Gd{sub Ce}{sup ′}−V{sub o}{sup ••}){sup x} generated due to association of oxygen vacancies and reduced cerium or dopant cations site (Gd{sup 3+}), which disappear at 450 °C; indicating oxygen vacancies dissociation from the defect complex. The experimental evidences of cation-anion positional shifting and oxygen vacancies dissociation from defect complex in the IT-SOFC operating temperature are discussed to correlate with activation energy for ionic conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Graphene defect formation by extreme ultraviolet generated photoelectrons

We have studied the effect of photoelectrons on defect formation in graphene during extreme ultraviolet (EUV) irradiation. Assuming the major role of these low energy electrons, we have mimicked the process by using low energy primary electrons. Graphene is irradiated by an electron beam with energy lower than 80 eV. After e-beam irradiation, it is found that the D peak, I(D), appears in the Raman spectrum, indicating defect formation in graphene. The evolution of I(D)/I(G) follows the amorphization trajectory with increasing irradiation dose, indicating that graphene goes through a transformation from microcrystalline to nanocrystalline and then further to amorphous carbon. Further, irradiation of graphene with increased water partial pressure does not significantly change the Raman spectra, which suggests that, in the extremely low energy range, e-beam induced chemical reactions between residual water and graphene are not the dominant mechanism driving defect formation in graphene. Single layer graphene, partially suspended over holes was irradiated with EUV radiation. By comparing with the Raman results from e-beam irradiation, it is concluded that the photoelectrons, especially those from the valence band, contribute to defect formation in graphene during irradiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Synchrotron radiation x-ray topography and defect selective etching analysis of threading dislocations in GaN

The crystal quality of bulk GaN crystals is continuously improving due to advances in GaN growth techniques. Defect characterization of the GaN substrates by conventional methods is impeded by the very low dislocation density and a large scale defect analysis method is needed. White beam synchrotron radiation x-ray topography (SR-XRT) is a rapid and non-destructive technique for dislocation analysis on a large scale. In this study, the defect structure of an ammonothermal c-plane GaN substrate was recorded using SR-XRT and the image contrast caused by the dislocation induced microstrain was simulated. The simulations and experimental observations agree excellently and the SR-XRT image contrasts of mixed and screw dislocations were determined. Apart from a few exceptions, defect selective etching measurements were shown to correspond one to one with the SR-XRT results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗