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Electronic, magnetic, and optical properties of bulk and (1 1 1)-surfaces of CoMnZnSi quaternary Heusler alloy
The structural stability, electronic structure, and magnetic and optical properties of CoMnZnSi quaternary Heusler alloy (QHA) in the bulk and (1 1 1)-slab forms have been investigated by performing density functional theory (DFT) calculations. Formation and cohesive energies, and elastic constants confirm that the bulk CoMnZnSi is chemically and mechanically stable at an equilibrium lattice parameter of 5.81 Å. The calculated elastic constants also indicate that this QHA has ductile and anisotropic features. We investigate and discuss the bonding behavior from charge density distribution and density of states. Furthermore, these calculations in the bulk phase show a perfect half-metallic behavior with an integer value of magnetic moment (4 µB) and a large spin-flip gap of 0.39 eV. On the other hand, the Co (1 1 1) and Si (1 1 1)-slabs exhibit semi-metallic nature at the Fermi level. These results indicate that CoMnZnSi qualifies for spintronic applications. In the bulk and Co (1 1 1), Zn (1 1 1), and Si (1 1 1)-surfaces, the magnetic moment of Co and Mn atoms are ferromagnetically aligned, while the ferrimagnetic alignment of Co with Mn has been found in Mn (1 1 1)-surface. We also investigate the optimal conductivity, dielectric functions, reflectivity, absorption coefficient, refractive index, and loss function to understand the underlying optical properties of this alloy.
In-situ investigation of the vibrational properties of H 2 O CO 2 -bearing and dry K-rich basaltic glasses at high pressure by mid infrared spectroscopy
Here, the vibrational properties of CO 2 –H 2 O-bearing and dry synthetic K-rich basaltic glasses were investigated at room temperature and pressures between 0.0001–5.5 GPa using the diamond anvil cell combined with in situ reflectance and transmittance Fourier Transform infrared micro-spectroscopy. The absorption coefficient a(v) calculated from the Kramers-Kronig relation shows that glasses are dominated by the Q 2 aluminosilicate unit followed by Q 1 , Q 3 . The variation in Q n concentration upon compression suggests that glasses undergo polymerization from ambient pressure to 2 GPa followed by less marked structural changes up to 4 GPa, above which the structure is further polymerized. Once decompressed, glasses retained a polymerized structure. Our results show that 1.03 wt% CO 2 -1.42 wt% H 2 O in a glass with 3.10 wt% K 2 O and 46.77 wt% SiO 2 prevent the formation of fully polymerized connections when cold-compressed. Our results can be used to explain the effect of volatiles and alkali on the rheology of natural basaltic magmas.
Effect of epitaxial strain on the optical properties of NaOsO 3
We study the electronic and optical properties of NaOsO 3 under epitaxial strain using first principles methods. Structural optimization shows important changes with strain in the structural parameters such as the Os O bond lengths and the octahedral rotation angles. The key change in the electronic structure is the band gap, which increases with compressive epitaxial strain and decreases with tensile strain. The computed optical absorption coefficient is more or less isotropic for the unstrained structure for light polarization along the three crystallographic directions, but for the strained structure, it is enhanced if the light polarization is along a compressed crystallographic direction due to strain. This is explained in terms of the admixture of Os ( p ) orbitals with the Os ( d ) states that form the valence and the conduction bands.
Electronic, elastic, and optical properties of monolayer BC{sub 2}N
The structural stability, electronic structure, elasticity, and optical properties of four types of monolayer BC{sub 2}N have been investigated from first principles using calculation based on density functional theory. The results show that the structural stability of BC{sub 2}N increases with the number of C–C and B–N bonds. By calculating the two-dimensional Young's modulus, shear modulus, Poisson's ratio, and shear anisotropic factors in different directions, four structures present various anisotropies and the most stable structure is almost isotropic. For C-type BC{sub 2}N, the values of two-dimensional Young's modulus, shear modulus, and bulk modulus (309, 128, 195 GPa m{sup −1}), are smaller than those of graphene (343, 151, 208) but bigger than those of h-BN (286, 185, 116). Furthermore, the dielectric function, refractive index, reflectivity, absorption coefficient, and energy loss spectrum are also calculated to investigate the mechanism underpinning the optical transitions in BC{sub 2}N, revealing monolayer BC{sub 2}N as a candidate window material. - Graphical abstract: Schematic diagram of BC{sub 2}N under the biaxial tensile strain. Changes in the valence-band top and the conduction-band bottom of BC{sub 2}N with increasing strain.
Synthesis, growth, structural and optical studies of a new organic three dimensional framework: 4-(aminocarbonyl)pyridine 4-(aminocarbonyl)pyridinium hydrogen L-malate
4-(aminocarbonyl)pyridine 4-(aminocarbonyl)pyridinium hydrogen L-malate [(4ACP)(4ACP).(LM)] a new organic nonlinear optical (NLO) crystal was grown by the slow evaporation method. Single crystal X-ray diffraction analysis revealed that the [(4ACP)(4ACP).(LM)] crystal belongs to monoclinic crystal system, space group P2{sub 1}/n, with a three dimensional network. Thermogravimetry (TG) and differential thermal (DT) analyses showed that [(4ACP)(4ACP).(LM)] is thermally stable up to 165 °C. The optical transmittance window and the lower cut-off wavelength of [(4ACP)(4ACP).(LM)] were found out by UV–vis–NIR spectral study. The molecular structure of [(4ACP)(4ACP).(LM)] was further confirmed by FTIR spectral studies. The relative dielectric permittivity and dielectric loss were determined as function of frequency and temperature. The third order nonlinear optical property of [(4ACP)(4ACP).(LM)] was studied by the Z-scan technique using a 532 nm diode pumped CW Nd:YAG laser. Nonlinear refractive index, nonlinear absorption coefficient and third order nonlinear susceptibility of the grown crystal were found to be 7.38×10{sup −8} cm{sup 2}/W, 0.08×10{sup −4} cm/W and 5.36×10{sup −6} esu, respectively. The laser damage threshold value is found to be 1.75 GW/cm{sup 2} - Graphical abstract: In the crystal structure of the title complex, the asymmetric unit contains one hydrogen L-malate anion, 4-(aminocarbonyl)pyridinium cation and a neutral isonicotinamide molecule. It is stabilized by intermolecular N-H…O, C-H…O and O-H…O hydrogen bonds which generate a three dimensional network.
Preparation and characterization of Cu-Ga-Se thin films synthesized by electrodeposition: Effect of complexing agent and supporting electrolyte
CuGaSe2 (CGS) is a semiconductor that has potential use as a photo electrode for solar water splitting. Its wide band gap and high absorption coefficient make it an ideal candidate for the top absorber in tandem structures. CGS can be synthesized by several techniques, being electrodeposition the most advantageous from a technical standpoint. Many reports show that electrodeposition of these films for producing the desired precursor atomic composition can be aided by using a complexing agent. However, the use of supporting electrolyte and the type of the electrolyte to improve the atomic composition in the films has never been reported. Using cyclic voltammetry, with complexing agents and deposition potentials between -0.5 and -0.9 V vs. Ag/AgCl reference electrode atomic ratios close to the ideal values ([Cu]/[Ga] = 1 and [Se]/[Cu + Ga] = 1), based on atomic composition and morphology analysis are reported in this work. From the X-ray diffraction (XRD), the as-deposited films exhibit poor crystallinity; however, the XRD patterns evidence the formation CuGaSe2 after annealing of the samples.
Preparation of CuInS{sub 2}/TiO{sub 2} nanotube heterojunction arrays electrode and investigation of its photoelectrochemical properties
Graphical abstract: Schematic illustration of the synthesis steps of CuInS{sub 2}/TiO{sub 2} heterojunction arrays electrode. - Highlights: • CuInS{sub 2}/TiO{sub 2} nanotube heterojunction arrays electrode was successfully fabricated via a modified SILAR method. • Morphology, chemical compositions and the photoelectrochemical properties were studied. • The formed heterojunction structure is demonstrated as n–n type heterojunction. - Abstract: CuInS{sub 2}/TiO{sub 2} nanotube heterojunction arrays electrode was synthesized via a modified successive ionic layer adsorption and reaction (SILAR) method. The morphology, crystalline structure and chemical composition of the composite electrode were characterized with field-emission scanning electron microscopy (SEM), X-ray diffraction (XRD) and X-ray photoelectron spectra (XPS), respectively. The optical properties were investigated by UV–vis diffusion reflection spectra (DRS) and photoluminescence (PL) spectra as well as the photoelectrochemical measurements. Significantly enhanced photoelectrochemical properties of CuInS{sub 2}/TiO{sub 2} NTs electrode were observed under visible light irradiation, which could be attributed to the high absorption coefficient of CuInS{sub 2} in visible region and the heterostructure formed between CuInS{sub 2} and TiO{sub 2}.
Highly efficient photocatalysis of p-type Cu{sub 2}ZnSnS{sub 4} under visible-light illumination
Highlights: • Kesterite CZTS nanocrystal powder was synthesized by one-pot method. • First successful use CZTS nanocrystal powder as photocatalyst. • CZTS shows an efficient photocatalysis under visible light irradiation. • CZTS photocatalyst having excellent stability. - Abstract: Cu{sub 2}ZnSnS{sub 4}, as a very promising p-type semiconductor material, has been extensively used in the study of solar cells owing to its suitable band gap (1.1–1.5 eV), large absorption coefficient of 10{sup 4} cm{sup −1} in the visible spectrum, good photo stability, nontoxicity and relative abundance of the component elements. In this paper, we have successfully synthesized p-type kesterite Cu{sub 2}ZnSnS{sub 4} nanocrystal powder by facile one-pot method, and made our first successful attempt to use Cu{sub 2}ZnSnS{sub 4} nanocrystal powder as a photocatalyst to degradation methyl orange under visible-light irradiation. The exciting results show that in the visible light region, Cu{sub 2}ZnSnS{sub 4} nanocrystal powder possesses an excellent photocatalytic performance of K = 0.0317 min{sup −1}, nearly about 6 times of well known commercial P25 titania powder performance under the same conditions, which suggests that the p-type kesterite Cu{sub 2}ZnSnS{sub 4} nanocrystal would be a promising candidate of photocatalyst.
Removal of hydroxyl groups from Er{sup 3+}/Yb{sup 3+} codoped flurotellurite glasses
Highlights: • We propose a simple and safe method for an efficient removal of hydroxyl groups from Er{sup 3+}/Yb{sup 3+} doped fluorotellurite glasses. • We have shown that using a convenient amount of BaF{sub 2} as drying agent helped to remove partially hydroxyl groups. • For an efficient removal of hydroxyl groups, we have subjected the glasses to an additional heat-treatment in two steps. • The obtained results revealed an efficient removal of water from the glasses which manifested itself in a drastic reduction of the concentration of hydroxyl groups and a significant increase of Er{sup 3+} emission. • This study showed that the addition BaF{sub 2} and the heat treatment process might be a veritable alternative for drying tellurite glasses. - Abstract: In this work, we present a safe and relatively simple procedure to eliminate hydroxyl groups from Er{sup 3+} and Yb{sup 3+} codoped new flurotellurite glasses. It was shown that adding a convenient amount of BaF{sub 2} as drying agent reduced the absorption coefficient and the concentration of hydroxyl groups inside the glass samples. However, to remove efficiently water from the glasses, it was necessary to subject the samples to supplementary heat treatment in two steps. A drastic decrease of the density of hydroxyl groups accompanied with a significant enhancement of the erbium emission was observed after the heat-treatment procedure. The obtained results showed that this method might be a veritable alternative to obtain nearly water free tellurite glasses suitable for many optical devices with small sizes or thickness. However, for a good use of this procedure, we tried to elucidate what has happened at the microscopic scale for the glass taking as a guide the available explanations dealing with the removal of water from silica-based glasses.
Optical spectroscopy of molten fluorides: Methods, electronic and vibrational data, structural interpretation, and relevance to radiative heat transfer
In this study, to help address the need for predicting radiative heat transfer (RHT) behavior of molten salts, we conducted a comprehensive review of methods and data from optical spectroscopic measurements on molten fluoride salts. Transmittance, reflectance, and trans-reflectance experimental methods are discussed, along with the corresponding data reduction methodology and the limitations of each technique. Optical spectroscopy is a convenient indirect probe for changes in structural parameters with temperature and composition. Electronic and vibrational absorption data for transition-metal, lanthanide, and actinide solutes and vibrational absorption data for alkali and alkaline earth fluoride solvents are compiled, and the corresponding structural interpretation is discussed and compared with other experimental and theoretical work. We find that solvent and solute vibrational absorption can be significant in the mid-infrared, resulting in near-infrared edges of significance to RHT. Extrapolation and averaging of existing edge data leads to estimated gray absorption coefficient values at 700 °C of 546 m —1 for FLiBe and 276 m —1 for FLiNaK, both within the range of 1 – 6000 m —1 identified to be of engineering relevance for radiative heat transfer analysis.
Assessing chromophoric dissolved organic matter (CDOM) distribution, stocks, and fluxes in Apalachicola Bay using combined field, VIIRS ocean color, and model observations
Understanding the role of estuarine-carbon fluxes is essential to improve estimates of the global carbon budget. Dissolved organic matter (DOM) plays an important role in aquatic carbon cycling. Here, the chromophoric fraction of DOM (CDOM) can be readily detected via in situ and remotely-sensed optical measurements. DOM properties, including CDOM absorption coefficient at 412 nm (a g 412) and dissolved organic carbon (DOC) concentrations were examined in Apalachicola Bay, a national estuarine research reserve located in the northeast Gulf of Mexico, using in situ and satellite observations during the spring and fall of 2015. Synoptic and accurate representation of estuarine-scale processes using satellite ocean color imagery necessitates the removal of atmospheric contribu- tion (~90%) to signals received by satellite sensors to successfully link to in situ observations. Three atmospheric correction schemes (e.g., Standard NIR correction, Iterative NIR correction, and SWIR correction) were tested first to find a suitable correction scheme for the VIIRS imagery in low to moderately turbid Apalachicola Bay. The iterative NIR correction performed well, and validation showed high correlation (R 2 = 0.95, N = 25) against in situ light measurements. A VIIRS-based CDOM algorithm was developed (R 2 = 0.87, N = 9) and validated (R 2 = 0.76, N = 20, RMSE = 0.29 m -1 ) against in situ observations. Subsequently, ag412 was used as a proxy of DOC in March (DOC = 1.08 + 0.94 × a g 412,R 2 =0.88, N = 13)and in November (DOC= 1.61 + 1.33 × a g 412, R 2 = 0.83, N = 24) to derive DOC maps that provided synoptic views of DOC distribution, sources, and their transport to the coastal waters during the wet and dry seasons. The estimated DOC stocks were ~3.71 × 10 6 kg C in March and ~4.07 × 10 6 kg C in November over an area of ~560 km2. Volume flux (out of the bay) almost doubled for March 24 (735 m 3 s -1 ) relative to November 4 (378 m 3 s -1 ). However, estimates of DOC fluxes exported out of the bay from model-derived currents and satellite-derived DOC were only marginally greater in March (0.163 × 10 6 kg C d -1 ) than in November (0.124 × 10 6 kg C d -1 ) and reflected greater DOC stocks in the fall. Finally, the combination of satellite-, field-, and model-based observations revealed the strong linkage between the Apalachicola River plume, a major source of DOM, and the overall hydrodynamic forcing that controlled distributions of CDOM abundance, DOC concentration, stocks, and fluxes in the bay.
A dual-layer structure with record-high solar reflectance for daytime radiative cooling
We demonstrate a diffusive solar reflector with record high reflectance when integrated over the wavelength region from 0.28-4.0 μm. The reflector has a dual-layer structure consisting of a polytetrafluoroethylene (PTFE) sheet on top of a silver film. The thickness of the PTFE varies from 0.25 mm to 1 mm. Spectral reflectance and transmittance of the PTFE sheets (with and without a silver film) were measured using a monochromator and a Fourier-transform infrared spectrometer, with integrating spheres, at wavelengths from 0.28 μm to 15 μm. The scattering and absorption coefficients of the PTFE samples were obtained by fitting the reflectance and transmittance spectra. Integration over the solar irradiation spectrum (AM1.5) reveals that the total solar reflectance is approximately 0.99 for the reflector. This is the highest solar reflectance reported to date. A Monte Carlo ray-tracing method and a modified two-flux model were used to calculate the reflectance and compare with the experiments to shed light on mechanisms for the high reflectance. Our measurements also suggest that PTFE has a high emittance around 0.9 in the mid-infrared region. Therefore, we conclude the proposed structure holds promise for passive daytime radiative cooling.
Atomic-Resolution Study of Grain Boundaries in CdTe Using Scanning Transmission Electron Microscopy
CdTe is one of the most promising photovoltaic materials due to its near optimum band gap and a high absorption coefficient. However, the efficiencies of both champion poly-crystalline CdTe photovoltaic cells as well as production line modules are still significantly below the theoretical Shockley-Queisser limit of ~30%. Reduction of non-radiative recombination at grain boundaries is believed to be the key to improving the efficiency of polycrystalline CdTe-based solar cells. Here, atomistic-level characterization, including scanning transmission electron microscopy (STEM) and first principles density functional theory (DFT) modeling, is crucial in developing a fundamental understanding of how grain boundaries affect the solar cells’ efficiency.
Study of Effects of Cl and Se in CdSeTe Solar Cells Using Scanning Transmission Electron Microscopy
Solar cells based on poly-crystalline CdTe thin films are a leading candidate for low-cost conversion of solar energy due to their near optimum band gap, high absorption coefficient and ease of manufacturing. Due to non-radiative Shockley-Read-Hall (SRH) recombination at grain boundaries (GBs), dislocations, and point defects, current CdTe-based solar cell efficiency appears to be limited to ~22%, which is still below the theoretical limit (~30%). It is well known that CdCl 2 annealing is essential for high performing CdTe solar cells due to grain recrystallization and passivation of defect states within the band gap by Cl atoms. Incorporating Se into CdTe to form an alloyed CdSeTe solar cells also shows a high overall efficiency. Simultaneous addition of Cl and Se can further improve the efficiencies of CdTe solar cells, but yet a comprehensive experimental and theoretical study of effects of Cl and Se in CdSeTe solar cell is absent.
Hole Trapping in Halide Perovskites Induces Phase Segregation
Metal halide perovskites have garnered a great deal of attention for their applications in photovoltaics, LEDs, and radiation detection. The ease of solution processing high-quality perovskite semiconductors with large absorption coefficients and tolerance to native defects is decidedly attractive. Additionally, the ability to precisely tune the band gap of halide perovskites through compositional alloying of the halide ion is of particular interest for a range of applications, especially for tandem solar cells. However, under steady state light irradiation, an initially homogeneous mixed halide perovskite (MHP) will form local domains that are rich in one halide ion (e.g., Br or I). This light-induced phase segregation in MHPs forms iodide-rich domains that act as charge carrier traps and lowers the efficiency of perovskite-based devices. Thus, phase segregation poses a serious challenge to the implementation of MHPs in real-world device settings. Interestingly, when a phase segregated MHP film is placed in the dark, entropic driving forces become dominant and the segregated perovskite remixes and returns to its initially homogeneous state. Several key mechanistic details of phase segregation have been elucidated over the years. However, there are still aspects of halide segregation that are not clear, and there is ongoing debate in the literature as to what are the key factors that contribute to the mechanism. This Account discusses recent results that point to the specific role of hole trapping in phase segregation. Interestingly, generation of holes through above-band-gap excitation or through electrochemical injection increases ion migration and leads to phase segregation. The thermodynamic and redox properties of halide perovskites provide a strong driving force for hole trapping and oxidation of iodide species in MHPs. However, mobile halide species within the perovskite lattice take time to migrate and generate halide-rich domains. When in contact with a nonpolar solvent, the migration of iodine species is further extended to expulsion of iodine from the perovskite film. Thus, the mobility of halides and their susceptibility to hole-induced oxidation play a crucial role in determining the long-term stability of metal halide perovskites. Strategies to gain kinetic control over ion migration to slow phase segregation are needed to overcome these hurdles and achieve stable mixed halide perovskites. Modification of the perovskite composition through introduction of different cations or halide ions, or introduction of low-dimensional perovskite phases may suppress phase segregation. Furthermore, in achieving stability and improving the efficiency of perovskite solar cells and light emitting devices with minimal impacts, suppression of segregation remains the key factor.
CeTaN 3 and CeNbN 3 : Prospective Nitride Perovskites with Optimal Photovoltaic Band Gaps
Perovskites constitute an exceptionally tunable materials family with diverse applications in electronics, optoelectronics, energy, and quantum technologies. Out of the thousands of known perovskites, the majority of compounds are oxides, halides, and chalcogenides. In contrast, only two nitride perovskites are currently known. In this work we perform a thorough ab initio computational screening of possible nitride perovskites, and we identify two new compounds, CeNbN 3 and CeTaN 3 , with band gaps in the near-infrared to visible range, depending on temperature. In their room-temperature orthorhombic phase, we predict that both compounds exhibit direct or quasidirect band gaps in the range 1.1–2.0 eV, with the Pnma phases matching the Shockley–Queisser limit for photovoltaic energy conversion efficiency. Further, these compounds are also predicted to be strong light absorbers, with absorption coefficients surpassing those of high-performance semiconductors such as GaAs and CH 3 NH 3 PbI 3 . The present findings reveal a potentially new class of nitride semiconductors with promise for electronics, optoelectronics, and light harvesting and for integration with existing nitride-based lighting technology.
Extreme Ultraviolet and Beyond Extreme Ultraviolet Lithography Using Amorphous Zeolitic Imidazolate Resists Deposited by Atomic/Molecular Layer Deposition
Amorphous zinc-imidazolate (aZnMIm) resists show potential to meet the demands for next-generation high-numerical aperture (high-NA) metal-containing extreme ultraviolet (EUV) resist materials, given their ease of deposition by atomic/molecular layer deposition (ALD/MLD) at thicknesses of 20 nm and below. Here, this study demonstrates that aZnMIm thin films, previously identified as high-resolution electron beam resists, can also function as negative-tone EUV photoresists. Water development achieves high sensitivity (5 mJ/cm 2 ) but leaves significant residue, while acetic acid development results in poor contrast. A hybrid approach─water followed by acetic acid─enables residue-free development with a sensitivity of 181 mJ/cm 2 . Dry development using 1,1,1,5,5,5-hexafluoroacetylacetone (hfacH) is also possible but shows lower sensitivity (375 mJ/cm 2 ) compared to wet development methods. EUV photoelectron spectroscopy (PES), reflectometry/EUV absorption, total electron yield (TEY), residual gas analysis (RGA), and time-of-flight secondary ion mass spectrometry (TOF-SIMS) were used to investigate the effects of EUV irradiation on aZnMIm resists. Reflectometry experiments reveal an aZnMIm EUV absorption coefficient of 6.2 μm –1 , while PES and TEY analyses show that, compared to poly(4-hydroxystyrene) (PHS), a polymer-based reference resist, aZnMIm emits more primary and secondary electrons but generates fewer slow electrons relative to its primary electron emission; its total electron yield is similar to that of poly(methyl methacrylate) (PMMA) resists. When exposed to EUV, aZnMIm predominantly outgasses H 2 , as determined by RGA. TOF-SIMS measurements demonstrate that high-dose EUV exposure only partially fragments the 2-methylimidazole (2MIm) organic linkers, unlike high-dose electron beam exposure, which is known to completely degrade them. Additionally, aZnMIm resists show promise for potential beyond EUV lithography (BEUVL) due to the presence of Zn, which provides higher sensitivity at a wavelength of 6.7 nm compared to other metal ions, such as Sn, that are currently used in the best-performing EUV metal–organic resists. TEY measurements demonstrate that aZnMIm emits nearly twice as many electrons as PHS at 6.7 nm. The BEUV TEY of aZnMIm also surpasses that of PMMA, poly(pentafluorostyrene), and poly(4-iodostyrene), with the latter two being known for their high EUV TEYs. This work provides insight into zeolitic imidazolate framework (ZIF)-based EUV and BEUV resists and highlights their potential for both wet and dry development.