Direct Gap Research Articles

Investigation of borate glasses reinforced with iron (III) oxide [Fe2O3]: Preparation, physical, UV–Vis properties and γ-ray attenuation efficacy

Five samples of borate glasses reinforced with various ratios of Fe3+ ions with chemical formula (60-X)B2O3–10ZnO–10CdO–5Li2O–15Na2O-XFe2O3: (0.0 (Fe-0.0) ≤ X ≤ 1 (Fe-1.0) mol%) were prepared using the melt-quenching technique. The structure, physical, optical characteristics, and γ-ray attenuation properties of the prepared Fe-X glasses have been investigated. The amorphous state of Fe-X glasses confirmed by XRD observations. Density (ρglass) of the Fe-X glasses increased from 3.21 g cm−3 to 3.91 g cm−3. Molar volume (Vm) gradually reduced from 18.87 cm3/mol to 15.35 cm3/mol with increasing Fe2O3 content in the glass network from 0.0 to 1.0 mol%. The color of Fe-X glasses changed from yellow to brown according to the absorption bands located at around 385–412 nm and 407–429 nm within the visible spectrum. The indirect optical band gap (Eg) decreased from 3.37 eV to 2.78 eV, while the linear refractive index (no) increased from 2.31 to 2.45. Mass- (MAC) and linear- (LAC) attenuation coefficients increased as Fe3+ ions increased in the glass network. The Fe-1.0 sample with highest Fe2O3 content possessed the lowest values of half-value layer (HVL) and mean free path (MFP) shielding parameters. Results revealed that the suggested glass compositions can be applied in optical and radiation protection fields.

Electromechanical strain response of phosphorene nanotubes

Nanomaterials that undergo structural or other property changes upon application of external stimuli are called stimuli responsive materials and are particularly suited for drug delivery, biosensing or artificial muscle applications. Two-dimensional (2D) black phosphorus is an ideal material for such applications due to its remarkable electromechanical response. Given that one-dimensional (1D) black phosphorus nanotubes (PNTs) are calculated to be energetically stable, it is possible that they can undergo similar electromechanical responses to their 2D counterparts, allowing their potential application as nanochannel devices for drug delivery. Using first-principles density functional theory, we investigated the electromechanical response of different-sized PNTs upon charge injection. Upon hole injection, the diameter of the PNTs expands up to a maximum of 30.2% for a (0,15) PNT that is 0.24 nm in diameter. The PNTs become highly p-doped as the valence band maximum crosses the Fermi level and undergoes switching from a direct to indirect band gap. The mechanism behind the electromechanical response was determined through analysis of the structural deformations, charge density distribution and Bader partial charges. It was shown that injection of charge alters the Young’s Modulus of the PNTs, as hole injection weakens the structural integrity of the nanotube, allowing a greater electromechanical response, with PNT-15 showing the largest decrease in the Young’s Modulus of 15.34%. These findings show that 1D PNTs are promising materials for the development of nanoelectromechanical actuators which could be used for drug delivery, energy harvesting or similar applications.

Lattice Engineering via Transition Metal Ions for Boosting Photoluminescence Quantum Yields of Lead-Free Layered Double Perovskite Nanocrystals.

Lead-free layered double perovskite nanocrystals (NCs), i.e., Cs4M(II)M(III)2Cl12, have recently attracted increasing attention for potential optoelectronic applications due to their low toxicity, direct bandgap nature, and high structural stability. However, the low photoluminescence quantum yield (PLQY, <1%) or even no observed emissions at room temperature have severely blocked the further development of this type of lead-free halide perovskites. Herein, two new layered perovskites, Cs4CoIn2Cl12 (CCoI) and Cs4ZnIn2Cl12 (CZnI), are successfully synthesized at the nanoscale based on previously reported Cs4CuIn2Cl12 (CCuI) NCs, by tuning the M(II) site with different transition metal ions for lattice tailoring. Benefiting from the formation of more self-trapped excitons (STEs) in the distorted lattices, CCoI and CZnI NCs exhibit significantly strengthened STE emissions toward white light compared to the case of almost non-emissive CCuI NCs, by achieving PLQYs of 4.3% and 11.4% respectively. The theoretical and experimental results hint that CCoI and CZnI NCs possess much lower lattice deformation energies than that of reference CCuI NCs, which are favorable for the recombination of as-formed STEs in a radiative way. This work proposes an effective strategy of lattice engineering to boost the photoluminescent properties of lead-free layered double perovskites for their future warm white light-emitting applications.

Topological phases and edge modes of an uneven ladder

Abstract We investigate the topological properties of a two-chain quantum ladder with uneven legs, i.e. the two chains differ in their periods by a factor of two. Such an uneven ladder presents rich band structures classified by the closure of either direct or indirect bandgaps. It also provides opportunities to explore fundamental concepts concerning band topology and edge modes, including the difference of intracellular and intercellular Zak phases, and the role of the inversion symmetry (IS). We calculate the Zak phases of the two kinds and find excellent agreement with the dipole moment and extra charge accumulation, respectively. We also find that configurations with IS feature a pair of degenerate two-side edge modes emerging as the closure of the direct bandgap, while configurations without IS feature one-side edge modes emerging as not only the closure of both direct and indirect bandgap but also within the band continuum. Furthermore, by projecting to the two sublattices, we find that the effective Bloch Hamiltonian corresponds to that of a generalized Su-Schrieffer-Heeger model or Rice-Mele model whose hopping amplitudes depend on the quasimomentum. In this way, the topological phases can be efficiently extracted through winding numbers. We propose that uneven ladders can be realized by spin-dependent optical lattices and their rich topological characteristics can be examined by near future experiments.

A Processing Route to Chalcogenide Perovskites Alloys with Tunable Band Gap via Anion Exchange

AbstractThe synthesis of BaZr(S,Se)3 chalcogenide perovskite alloys is demonstrated by selenization of BaZrS3 thin films. The anion‐exchange process produces films with tunable composition and band gap without changing the orthorhombic perovskite crystal structure or the film microstructure. The direct band gap is tunable between 1.5 and 1.9 eV. The alloy films made in this way feature one‐hundred‐times stronger photoconductive response and a lower density of extended defects, compared to alloy films made by direct growth. The perovskite structure is stable in high‐selenium‐content thin films with and without epitaxy. The manufacturing‐compatible process of selenization in H2Se gas may spur the development of chalcogenide perovskite solar cell technology.

Effect of annealing temperature on physical properties and photoelectrochemical behavior of electrodeposited nanostructured NiO thin films for optoelectronic applications

Our paper used a low-cost electrodeposition technique to grow Nickel Oxide (NiO) thin films on fluorine-doped tin oxide (FTO) substrate. As-deposited films were annealed at different temperatures (350, 400, 450, and 500 °C). X-ray diffraction (XRD), Raman spectroscopy (RAM), scanning electron microscopy (SEM), UV–vis spectrophotometer, photoluminescence (PL), Cyclic voltammetry (CV), photocurrent (PC), electrochemical impedance spectroscopy (EIS), and Mott-Schottky analysis (MS) were used to study and investigate the effect of annealing temperatures on the structural, morphological, electrical, and optical properties of prepared thin films. XRD patterns proved the cubic phase of all NiO samples with the preferential orientation in (111) direction. SEM results showed that the grain size increased with increasing annealing temperature. The optical transmission was studied by a UV–vis spectrophotometer, where high transmittance for NiO thin films was found to vary in the range of 73–84 % in the visible wavelength region, depending on the annealing temperatures. At the same time, UV–visible measurements indicate an absorption band edge at 311 nm, mainly recognized as a characteristic direct band gap for prepared NiO. The optical gap calculated from the Tauc relation showed a decreasing trend from 3.97 to 3.86 eV with increasing annealing temperature from 300 °C to 500 °C. PL spectra of synthesized samples revealed two distinct emission peaks at around 400 nm and 490 nm. RAM analysis confirmed the presence of three characteristic peaks related to the vibration of Ni–O bonds. The NiO film annealed at 500 °C displays the highest specific capacitance value by CV analysis. The P-type conductivity of manufactured arrays and enhanced electrical properties were confirmed by PC, EIS, and MS analysis. The highest carrier concentration values (9.19 × 1018 cm−3) and flat band potential (0.82 V) were obtained for samples annealed at 500 °C. Our outcomes proved that NiO-500 °C thin films are ideal candidates for optoelectronic applications.

Theoretical insights toward a highly responsive AgInSe2 photodetector

AbstractThis treatise showcases the design as well as modeling about a photodetector (PD) based on AgInSe2 (AISe), a direct bandgap chalcopyrite with a bandgap of 1.19 eV. The PD exhibits outstanding optical and electronic characteristics, showcasing remarkable performance. The PD has been systematically investigated by varying the width, carrier density, and defect densities of specific layers, as well as the interface defect density of specific interfaces. Various layers are optimized to enhance the overall performance of the PD and the impact of different device resistances is analyzed. The photocurrent (JSC) and voltage (VOC) of the heterostructure photodetector are determined to be 38.60 mA/cm2 and 1.0 V, in turn. The maximum responsivity (R) and detectivity (D*) are identified as 0.70 A/W and 4.60 × 1016 Jones, respectively at a wavelength of 940 nm. The spectral response exhibits significantly higher values in the range of 800–1000 nm, indicating the device's capability to detect near‐infrared (NIR) light. This research provides valuable insights for the manufacturing of AISe material‐based photodetectors with enhanced performance.

The Crystal Structure of Al4SiC4 Revisited.

Al4SiC4 is a ternary wide-band-gap semiconductor with a high strength-to-weight ratio and excellent oxidation resistance. It consists of slabs of Al4C3 separated by SiC layers with the space group of P63mc. The space group allows Si to occupy two different 2a Wykoff sites, with previous studies reporting that Si occupies only one of the two sites, giving it an ordered structure. Another hitherto unexplored possibility is that Si can be randomly distributed on both 2a sites. In this work, we revisit the published ordered crystal structure using experimental methods and density functional theory (DFT). Al4SiC4 was synthesized by high-temperature sintering at 1800 °C from a powder mixture of Al4C3 and SiC. Neutron diffraction confirmed that Al4SiC4 crystallized with the space group of P63mc, with diffraction patterns that could be fitted to both the ordered and the disordered structures. Scanning transmission electron microscopy, however, provided clear evidence supporting the latter, with DFT calculations further confirming that it is 0.16 eV lower in energy per Al4SiC4 formula unit than the former. TEM analysis revealed Al vacancies in some of the atomic layers that can introduce p-type doping and direct band gaps of 0.7 and 1.2 eV, agreeing with our optical measurements. Finally, we propose that although the calculated formation energy of the Al vacancies is high, the vacancies are stabilized by entropy effects at the high synthesis temperature. This indicates that the cooling procedure after high-temperature synthesis can be important in determining the vacancy content and the electronic properties of Al4SiC4.

Functions of tensile and compressive strain on electronic and optical properties of B-doped monolayer arsenene.

The structurals stability, electronic structure, density of states (DOS), and optical properties of B-doped arsenene under biaxial tensile and compressive strains were investigated using density functional theory (DFT) calculations. The doping system was found to exhibit good stability. The introduction of B atom transformed the originally indirect band gap of arsenene into a direct band gap. Under compressive strain, the band gap remained direct, gradually decreasing in value. In contrast, under tensile strain, the direct band gap occurred a transition into an indirect band gap, of which value initially increasing and then decreasing with an increasing strain. The static dielectric constant was increased under both compressive and tensile strains, but compressive strain had a stronger effect. Compressive strain led to an increase in the imaginary peak of the dielectric function, while tensile strain resulted in a decrease. Moreover, as compressive strain increased, the absorption and loss function peak initially blue-shifted and then red-shifted, while tensile strain caused a gradual red-shift of the absorption peak. All DFT calculations were performed using Quantum Espresso software; the structures were optimized using generalized gradient approximation (GGA-PBE), and electronic structure and optical properties are performed using Heyd-Sceria-Ernzerhof (HSE06). The cut-off energy was set as 70 Ry, the Monkhorst-Pack grid was set to 10 × 10 × 1, the atomic convergence criterion was set as 1.0 × 10-6 Ry, and the convergence criterion of interatomic force was set as 1.0 × 10-4 Ry/Bohr.

Exploring the multifaceted properties of novel oxide-based perovskites ABO3 (A=Nd and B[dbnd]Lr, Y): A DFT study

The full-potential linear augmented plane wave with local orbital (FP-LAPW) technique is now used in this approach to better understand the structural, electronic, optical and mechanical properties of simple cubic oxide perovskite. NdLrO3 and NdYO3 compounds are studied by employing the density functional theory (DFT) with CASTEP code for the first time. The lattice parameters are found 4.2462 and 4.2301 Å for NdLrO3 and NdYO3 respectively. Both the compounds have 1.9 eV and 1.4 eV band gap showing the direct band gap nature of both materials. The exchange-correlation (XC) energy has been selected during this investigation with the Local Density Approximation (LDA) approach. We optimize as well as clarify the elastic constants Cij, the bulk modulus B, elasticity modulus G, Young's modulus of stretch Y, and the Poisson ratio v. Every substance shows anisotropic behavior. NdLrO3 and NdYO3 compounds exhibit a direct band-gap nature, as revealed by the electronic band structure computations. These compounds were all classified as semiconductors. To quantify the number of localized electrons in various bands, partial density of states (PDOS) and total density of states (TDOS) were deployed. Both compounds are computed by fitting the dispersion relation of the imagined component. Optical properties showed that these compounds were excellent absorbers of incident radiation. Therefore, it may be assumed that these compounds could be employed in magnetic sensors because of anisotropic magnetic behavior and to capture the ultraviolet range of solar radiations.

Janus TiSiZ3H (Z = N, P, As) monolayers with large out-of-plane piezoelectricity and high electron mobility: first-principles study

Abstract In this paper, we propose a series of novel two-dimensional Janus structures TiSi$Z_3$H ($Z=$ N, P, As) and investigate their electronic, mechanical, piezoelectric, and transport properties using the density functional theory. The examined results demonstrated that Janus TiSi$Z_3$H monolayers are structurally stable. At the ground state, TiSiN$_3$H, TiSiP$_3$H, and TiSiAs$_3$H monolayers are all semiconductors with indirect bandgaps of 2.98, 1.06, 1.02~eV at the hybrid-functional level, respectively. The absence of vertical mirror symmetry in TiSi$Z_3$H results in the occurrence of both in-plane and out-of-plane piezoelectricity. Interestingly, TiSiAs$_3$H monolayer exhibits large out-of-plane piezoelectric response with coefficient $d_{31}$ up to $-0.45$~pm/V, that is appropriate for use in piezoelectric devices. The calculated results demonstrate that the carrier mobility in Janus TiSi$Z_3$H monolayers is high and directional anisotropic. Particularly, electron mobility in TiSiP$_3$H monolayer is observed up to 772.31~cm$^2$V$^{-1}$s$^{-1}$. Our results not only suggest and confirm some fundamental physical characteristics of new materials but also lay important premises for experimental studies as well as their application prospects in the future.

Electronic, elastic, and thermodynamic properties of complex hydrides XAlSiH (X = Sr, Ca, and Ba) intended for hydrogen storage: an ab-initio study

The mechanical and thermodynamic properties of polyanionic hydrides XAlSiH (X = Sr, Ca, and Ba) were evaluated using density functional theory (DFT). The thermal parameters of XAlSiH hydrides, such as the Grüneisen parameter γ, heat capacity, and thermal expansion coefficient, were computed for the first time. The quasi-harmonic Debye model was used to determine these parameters over a range of pressures (0–40 GPa) and temperatures (0–1000 K). The gravimetric hydrogen storage capacities for BaAlSiH, SrAlSiH, and CaAlSiH were found to be 0.52%, 0.71%, and 1.05%, respectively. The hydrogen desorption temperatures for these compounds were also simulated at 748.90 K, 311.57 K, and 685.40 K. Furthermore, semiconducting behavior with an indirect bandgap value between 0.2 and 0.7 eV was exhibited by these compounds using the GGA and LDA approximation, and between 0.7 and 1.2 eV using the mBJ-GGA and mBJ-LDA approximation. Accurate elastic constants for single crystals were obtained from the calculated stress–strain relationships. The elastic constants for the XAlSiH compounds were significantly higher than those for other hydrides. The [001] direction was more compressible than the [100] direction in the hexagonal structure of XAlSiH. A lower bulk modulus than metallic hydrides was exhibited by these materials, indicating that XAlSiH compounds (X = Sr, Ca, and Ba) were highly compressible. The melting temperature for CaAlSiH was higher than that for SrAlSiH and BaAlSiH. Consequently, the decomposition temperature for XAlSiH (X = Sr and Ba) at which hydrogen was released from a fuel cell was lower than that for CaAlSiH. The bonding behavior of CaAlSiH was more directional than that of SrAlSiH and BaAlSiH. Brittle materials were XAlSiH (X = Sr, Ca, and Ba). Our PBE calculations yield linear compressibility and orientation-dependent Young’s modulus. Materials composed of hexagonal XAlSiH (where X represents Sr, Ca, or Ba elements) exhibit anisotropy in Young’s modulus but isotropy in bulk modulus.

Synthesis and erudite insight into the structural, luminescence and thermal sensing characteristics of Sm3+ incorporated [formula omitted]-BaB2O4 novel phosphors

In this paper, we have presented the comprehensive characterization of red-light-emitting novel β-BaB2O4:xSm3+ (x = 0.5, 0.75, 1, 1.5, and 2 mol%) phosphor samples synthesized by making use of solid-state reaction method. The XRD patterns verified the successful synthesis and in-depth analyses were carried out to explore the structural, luminescence, and thermal properties. Notably, the introduction of Sm3+ through doping did not result in any substantial alterations in the crystal structure. Photoluminescence (PL) emission spectra exhibited 4 distinct peaks for 401 nm excitation. Out of these 4 peaks, the prominent peak was present at 601 nm, attributed to the magnetic dipole-allowed transition 4G5/2 → 6H7/2. The colorimetric analysis revealed the correlated color temperature (CCT) to be around 1700 K, accompanied by 99.9 % colour purity. The optimal doping concentration, before luminescence quenching, was identified as 1 mol%, with multipole-multipole interactions identified as the predominant quenching mechanism. Diffuse reflectance spectroscopy (DRS) studies on β-BaB2O4:1%Sm3+ confirmed characteristic peaks corresponding to Sm3+ transitions, revealing an ionic bonding nature between Sm3+ and the host. Also, the direct optical band gap was determined to be 5.62 eV. Furthermore, the optimized phosphor demonstrated exceptional temperature-dependent photoluminescent (TDPL) properties, exhibiting a negligible (∼5 %) decrease in emission intensity for prominent peaks even at 440 K. Overall, the phosphors displayed high activation energy, significant thermal stability, and thermal sensing properties, making them promising candidates for various optoelectronic applications.

Tuning the potentials of aluminum phosphide nanotube photocatalyst for wastewater treatment through band gap engineering: a DFT study

The photocatalytic properties of semiconductor materials, which are controllable through the design of the bandgap structure, make them a promising catalyst for wastewater treatment. This work investigated the photocatalytic properties of single-walled aluminum phosphide nanotube (SWAlPNT) doped with different concentrations of boron (B) atoms for wastewater treatment. Analysis of the structural, electronic and optical properties of the SWAlPNT photocatalyst was performed using the density functional theory approach in terms of plane wave basis set and pseudopotential. SWAlPNT was found to be stable to B doping with 3.6% and 7.1% concentrations. The obtained formation energy values of 12.33 eV, 12.00 eV and 11.98 eV and also cohesive energies of −0.82, eV, −0.75 eV and 0.79 eV for pristine, 3.6% and 7.1% B-doped SWAlPNTs, revealed the systems’ well mechanical and thermodynamic stabilities. Results also revealed that cohesive energy decreases with an increase in concentration of B dopant, which significantly enhances efficient thermal stability. Electronic band gap calculations revealed that pristine SWAlPNT demonstrated a direct band gap value of 0.2 eV. Due to B doping, an indirect band gap value of 1.4 eV was obtained with 3.6% B-doped SWAlPNT, which agreed well with band gaps of other photocatalysts used for wastewater purification. Analysis using optical absorption spectra revealed that 3.6% B-doped system absorbs visible light while 7.1% doped system absorbs both visible and ultraviolet light. This study found both 3.6% and 7.1% B-doped SWAlPNT as suitable photocatalysts for wastewater treatment under solar irradiation, with the 3.6% B-doped system demonstrating relatively better performance for wastewater treatment.

Can Pressure be a Good Strategy for Optimizing Thermoelectric Performance of SnPS3${\rm SnPS}_3$?

AbstractExternal pressure can significantly alter the transport coefficients, power factor, and figure of merit because of its direct influence on the electronic structure, electron–phonon, and phonon–phonon couplings. This study delves into the electronic and thermal transport properties of at external pressures up to 30 GPa using first‐principles calculations and Boltzmann transport theory. The electron–phonon relaxation time is computed within the electron–phonon‐averaged (EPA) approximation, enabling exploration beyond the constant relaxation time approximation. The first‐principles calculations reveal an indirect bandgap of 1.76 (without pressure) and 0.12 eV (30 GPa). The density functional perturbation theory calculations confirm the dynamic stability of at external pressure up to 30 GPa. The electronic transport properties are improved by more than one order of magnitude at 30 GPa, consistent with experimental observations. The Peierls–Boltzmann transport calculations demonstrate the room temperature lattice thermal conductivity of 0.22 (without pressure) and 7.4 (at 30 GPa). The results emanate that exhibits of 0.71 at 900 K at a hole doping of 2 at zero pressure, which decreases with increasing pressure. The findings explore the effect of external pressure on both electronic and thermal transport properties of , warranting further experimental exploration of thermal transport properties at higher pressures.

Single‐crystalline indium selenide fibers by laser‐induced recrystallization and their tunable whispering‐gallery‐mode lasing by pressure‐modulating

AbstractIndium selenide (InSe) crystal, as an emerging Van der Waals semiconductor, showed great potential in optical and optoelectronic devices due to its remarkable electron mobility, flexible direct bandgap, and photoresponsivity. Especially, the bulk single‐crystalline InSe shows superplastic deformability with the aid of the interlayer gliding and cross‐layer dislocation slip. The extraordinary mechanical behavior brings significant opportunities and possibilities to pressure‐modulated optical devices, which, however, have not been explored sufficiently. Additionally, InSe crystals are challenged in the rapid large‐scale preparation and reproduction due to limitations, such as phase heterogeneity, dissociation risks, and chemical instability. Herein, we proposed a fiber drawing technique to create single‐crystalline InSe by the molten core drawing method combined with CO2 laser‐induced recrystallization. The fabricated InSe fiber, spanning several meters in length, shows a uniform and directional single‐crystalline InSe core encased within a 450 µm thick protective borosilicate glass cladding. The inherent core‐cladding configuration of the InSe fibers not only provides robust protection to the InSe crystals but also seamlessly creates a whispering‐gallery‐mode microcavity. Utilizing a 532 nm nanosecond pulsed laser as a pump, a tunable lasing from 1076.2 to 1111.8 nm was achieved, dictated by the controlled pressure within the InSe fiber. We present a simple and effective method for single‐crystalline InSe fabrication and first achieve a pressure‐modulated laser in a near‐infrared band based on InSe fiber, heralding an advancement for the scalable, efficient generation of tunable lasers.

Unlocking the secrets of pressure-driven physical properties of NaNbO3 perovskite-oxide: A computational insight

The current investigation presents the various pressure-induced properties such as structural, elastic, mechanical, optical, and electronic features of NaNbO3 across a pressure range of 0.0–100 GPa. Utilizing the CASTEP tool alongside GGA-PBE based on DFT, comprehensive calculations are conducted. The material displays an indirect energy bandgap, with its magnitude increasing from 1.633 to 2.223 eV under rising pressure. Analysis reveals a covalent character in O–Nb bonds, while O–O and Na–O interactions exhibit an ionic nature. As pressure rises, both lattice parameters and volume exhibit a tendency to decrease. Interestingly, the material exhibits anisotropic behaviour and maintains mechanical stability, transitioning from brittleness at 0.0 GPa to ductility between 10 and 100 GPa. Additionally, it demonstrates superhard characteristics at 0.0–20 GPa and progresses to an ultrahard state from 30 to 100 GPa. Optical properties display a trend of sharpening peaks with a slight shift towards higher energy in the curves. Notably, the material's indirect bandgap renders it suitable for prolonged photocatalysis applications.

A Comprehensive Study on Structural and Optical Properties of Zinc Selenide/Poly Ortho-methoxyaniline Hybrid Thin Films Deposited by Chemical Bath Deposition and Plasma Polymerization Techniques

Hybrid thin films hold dominant importance in various technological applications due to their synergistic effects between inorganic and organic materials. In this study, inorganic–organic hybrid thin film has been produced where the inorganic layer of zinc selenide (ZnSe) is deposited first through chemical bath deposition technique and the organic layer is deposited onto the inorganic layer using a capacitively coupled plasma polymerization technique. The ZnSe layer deposited for one hour has been used as the base layer and plasma polymerized (PP) o-methoxyaniline (OMA) has been deposited for different deposition durations. The experimental results showed that thickness of the the hybrid films increases with the organic layer deposition time. The field emission scanning electron microscope exhibited a large number of pores on the surface of the ZnSe film, which are significantly covered up when organic PPOMA is deposited onto it. The energy-dispersive X-ray confirms the constitutional elements of the hybrid films and X-ray diffraction study indicates the enhancement of crystallinity of the film. Differential scanning calorimetry and thermogravimetric analysis specify that hybrid films are thermally more stable (up to 396 °C) compared to pure ZnSe film (351 °C), probably due to higher conjugation in the PP organic layer. The direct optical band gaps of the deposited hybrid thin films are found to increase from 2.4 to 2.80 eV with the increase of organic layer onto ZnSe film. Consequently, the Urbach energy decreases from 0.94 to 0.66 eV with the deposition of hybrid film for different time durations. The outcomes of this study suggest that the hybrid films would have enormous potential as passive thin films for photovoltaic cells, sensing and optical devices.

Optoelectronic properties of mechanically stable cubic Niobate compounds under hydrostatic pressure: A systematic DFT investigation

Perovskite oxides, particularly cubic Niobate compounds, have been studied for their potential application in the development of optoelectronic devices. The mechanical stability of these compounds has been verified by determining their elastic constants. Based on an analysis of their electronic band structures and densities of states, it has been found that both compounds exhibit non-magnetic behavior and possess properties typical of indirect bandgap semiconductors. The bandgap energies of the compounds are 1.524 eV and 1.392 eV, respectively. The optical properties of the compounds are analyzed under varying hydrostatic pressure conditions. Bandgap modulation results in a shift in absorption spectra from ultraviolet to visible wavelengths, rendering the materials appropriate for use in optoelectronic devices. Perovskites with (K,Rb)NbO3 exhibit potential as non-magnetic indirect bandgap semiconductors for the advancement of optoelectronic devices.

Hafnium dinitride/poly(9-vinylcarbazole) heterojunction: Structural, electronic, optical and vibrational properties. A DFT and DFPT study

Photosensitivity of semiconducting polymers can be enhanced by blending donor and acceptor polymers to optimize photoinduced charge separation. With a motivation to understand microscopic aspects of HfN2 and PVK relevant to optoelectronic properties of transition metal-dinitride/semiconductor interfaces, we examined their structural, electronic, optical and vibrational properties using first-principles calculations based on density functional theory (DFT) and density functional perturbation theory (DFPT) levels of theory. We computed a large direct energy gap of 3.751 eV for PVK and an indirect narrow band gap of 1.396 eV in HfN2. The gap value computed for the composite structure, HfN2/PVK, was 0.958 eV. The heterojunction displayed an indirect energy gap. The charge transfer between HfN2 and PVK results in a polarized field within the interface region, which will benefit the separation of photogenerated carriers. The calculated density of electronic states, Lowdin charge transfer and charge density difference certify that this proposed layered nanoheterojunction is an excellent light-harvesting semiconductor. These findings indicate that the conjugated polymer PVK is a promising candidate as a non-noble metal co-catalyst for HfN2 photocatalysis. It also provides useful information for understanding the observed enhanced photocatalytic mechanisms in experiments.