Band gap semiconductor

Polyaniline (PANI) constitutes a very propitious conductive polymer utilized in several biomedical, as well as environmental applications, including tissue engineering, catalysis, and photocatalysis, due to its unique properties. In this study, nano-PANI/N-TiO2 and nano-PANI/Ag-TiO2 photocatalytic composites were fabricated via aniline's oxidative polymerization, while the Ag-and N-chemically modified TiO2 nanopowders were synthesized through the sol-gel approach. All produced materials were fully characterized...

Here, for the first time, we report synthesis of 1,10-phenanthroline-5,6-diimine (Phendiimine) based on an acid catalysed SN2 reaction of 1,10-phenanthroline-5,6-dione and 2-picolylamine in EtOH as a solvent. The synthesized Phendiimine molecule showed excellent photo-sensitivity against visible light, together with photoluminescence in both water and ethanol and also, it showed electrochemical activity with Fe electrode in ethanol and H2 SO4 solution. Tauc plot also showed Phendiimine is a direct band-gap semiconductor...

The exploration of two-dimensional wide-band-gap semiconductors (WBGSs) holds significant scientific and technological importance in the field of condensed matter physics and is actively being pursued in optoelectronic research. In this study, we present the discovery of a novel WBGS, namely monolayer BiSnO3 , using first-principles calculations in conjunction with the quasi-particle G0W0 approximation. Our calculations confirm that monolayer BiSnO3 exhibits moderate cleavage energy, positive phonon modes, mechanical resilience, and high temperature resistance (up to 1000 K), which demonstrate its structural stability, flexibility, and potential for experimental realization...

CONTEXT: Two-dimensional (2D) nanoheterostructures of materials, integrating various phase or materials into a single nanosheet have stimulated large-scale research interest for designing novel two dimensional devices. In contemporary analysis present work, we examined the structural and electronic properties of the isolated 2D BN and GaN monolayers. We have investigated the structural stability and optoelectronic and photocatalytic response of the g-GaN/BN nanoheterostructure along with its response to strain...

Pentacene is one of the most investigated organic semiconductors. It is well known that the motion of excitons in pentacene and other organic semiconductors is determined by inter-molecular exciton coupling based on charge-transfer processes. In the present study, we demonstrate the impact of the admixture of tetracene, which has a larger band gap and interrupts the pentacene-pentacene interaction, on the exciton behavior in pentacene. Using a combination of optical absorption and electron energy-loss spectroscopy, we show that both the Davydov splitting and the exciton band width in pentacene strongly decrease with increasing tetracene concentration, while the decrease of the exciton band width is substantially larger...

Two-dimensional (2D) intrinsic van der Waals ferromagnetic semiconductor (FMS) crystals with strong perpendicular magnetic anisotropy and high Curie temperature ( T C ) are highly desirable and hold great promise for applications in ultrahigh-speed spintronic devices. Here, we systematically investigated the effects of a biaxial strain ranging between -8% and +8% and doping with different charge carrier concentrations (≤0.7 electrons/holes per unit cell) on the electronic structure, magnetic properties, and T C of monolayer CrSeBr by combining first-principles calculations and Monte Carlo (MC) simulations...

Large negative photoconductance (NPC) of SnO2 /TiO2 nanoparticles (NPs) heterostructure has been observed with thin film transistor (TFT) geometry and has been investigated using sub-bandgap light (blue) illumination. This negative photoconduction has been detected both in accumulation and depletion mode operation, which effectively reduces the carrier mobility ( μ ) of the TFT. Moreover, the threshold voltage ( V th ) widely shifted in the positive direction under illumination. The combined effects of the reduction of mobility and V th shifting led to a faster reduction of On (or Off) state current under illumination...

New noncentrosymmetric cerium(IV) iodate fluoride Rb2 Ce(IO3 )5 F was prepared employing a hydrothermal technique. The compound crystallizes in the Cmc 21 space group (#36) with cell parameters a = 11.1518(6) Å, b = 8.1187(4) Å and c = 17.1581(10) Å. The crystal structure of Rb2 Ce(IO3 )5 F consists of layers composed of 8-vertex CeO7 F and 7-vertex Rb(1)O7 and Rb(2)O6 F polyhedra interconnected by I(2)O3 groups. These layers are stitched by trigonal pyramidal I(1)O3 and I(3)O3 groups into a 3D framework...

A mixed-valence trinuclear cobalt(iii)-cobalt(ii)-cobalt(iii) complex, [(μ-1,3-N3 )Co3 L(N3 )3 ]·MeOH has been synthesized using a tetradentate N2 O2 donor 'reduced Schiff base' ligand, H2 L {1,3-bis(2-hydroxybenzylamino)2,2-dimethylpropane} and azide as anionic co-ligand. The complex has been characterised by elemental analysis, IR, UV-vis spectroscopy and single-crystal X-ray diffraction studies etc. The cobalt(iii)-cobalt(ii)-cobalt(iii) skeleton in the complex is non-linear and non-centrosymmetric...

The structural, electronic, mechanical, and optical characteristics of barium-based halide perovskite Ba3 SbI3 under the influence of pressures ranging from 0 to 10 GPa have been analyzed using first-principles calculations for the first time. The new perovskite Ba3 SbI3 material was shown to be a direct band gap semiconductor at 0 GPa, but the band gap diminished when the applied pressure increased from 0 to 10 GPa. So the Ba3 SbI3 material undergoes a transition from semiconductor to metallic due to high pressure at 10 GPa...

Low-dimensional Bi/Sb-based organic-inorganic metal halides (OIMHs) have attracted immense attention from the research community because of their structural diversity and efficient luminescence properties. Further understanding of the relationship between the structure and luminescence properties of these materials is of utmost importance for tuning the luminescence properties for various practical applications. Herein, we have synthesized two lead-free Bi/Sb-based novel OIMHs, (3,5-DMP)2 BiCl5 and (3,5-DMP)2 SbCl5 [(3,5-DMP) = 3,5-dimethylpiperidine], with zero-dimensional (0D) structures and crystallizing in triclinic ( P <mml:math xmlns:mml="https://www...

While the shape-dependent quantum confinement (QC) effect in anisotropic semiconductor nanocrystals has been extensively studied, the QC in facet-specified polyhedral quantum dots (QDs) remains underexplored. Recently, tetrahedral nanocrystals have gained prominence in III-V nanocrystal synthesis. In our study, we successfully synthesized well-faceted tetrahedral InAs QDs with a first excitonic absorption extending up to 1700 nm. We observed an unconventional sizing curve, indicating weaker confinement than for equivalently volumed spherical QDs...

Superlattices constructed with the wide-band-gap semiconductor ZnO and magnetic oxide FeO, both in the wurtzite structure, have been investigated using spin-polarized first-principles calculations. The structural, electronic and magnetic properties of the (ZnO) n /(w-FeO) n superlattices were studied in great detail. Two different interfaces in the (ZnO) n /(w-FeO) n superlattices were identified and they showed very different magnetic and electronic properties. Local symmetry-driven interfacial magnetization and electronic states can arise from different Fe/Zn distributions at different interfaces or spin ordering of Fe in the superlattice...

The structural and electronic properties of ReS2 different forms - three-dimensional bulk and two-dimensional monolayer - were studied within density functional theory and pseudopotentials. A method for standardizing the description of bulk unit cells and "artificial" slab unit cells for DFT research has been proposed. The preference of this method for studying zone dispersion has been shown. The influence of the vacuum layer thickness on specified special high-symmetry points is discussed. Electron band dispersion in both classical 3D Brillouin zones and transition to 2D Brillouin zones in the proposed two-dimensional approach using the Niggli form of the unit cell was compared...

Bottom-up synthesis from molecular precursors is a powerful route for the creation of novel synthetic carbon-based low-dimensional materials, such as planar carbon lattices. The wealth of conceivable precursor molecules introduces a significant number of degrees-of-freedom for the design of materials with defined physical properties. In this context, a priori knowledge of the electronic, vibrational and optical properties provided by modern ab initio simulation methods can act as a valuable guide for the design of novel synthetic carbon-based building blocks...

2D perovskites have greatly improved moisture stability owing to the large organic cations embedded in the inorganic octahedral structure, which also suppresses the ions migration and reduces the dark current. The suppression of ions migration by 2D perovskites effectively suppresses excessive device noise and baseline drift and shows excellent potential in the direct X-ray detection field. In addition, 2D perovskites have gradually emerged with many unique properties, such as anisotropy, tunable bandgap, high photoluminescence quantum yield, and wide range exciton binding energy, which continuously promote the development of 2D perovskites in ionizing radiation detection...

Even though lead halide perovskites have outstanding physiochemical properties and improved power conversion efficiency, most of these compounds threaten their future commercialization because of their instability and highly toxic nature. Thus, it is preferable to use stable alternative elements rather than lead to make environmentally friendly perovskite material that will have comparable optical and electronic properties to those constructed from Pb-based perovskites. However, devices constructed from lead-free perovskites typically display a lower power conversion efficiency...

Semiconductor films are crucial in photocatalysis applications, yet their controlled production remains challenging. Previous studies have mainly focused on deposition processes, heating rates, and doping of semiconductor oxides. In this paper, we introduce a novel method for fabricating tenorite (CuO) semiconductor films with varying precursor concentrations (0.01, 0.02, 0.04, 0.06, and 0.1 g/ml) using a dip-coating technique. We explore the impact of contact angles, 3D surface topography, and film thickness on photoactivation properties, areas with limited previous research focus...

The unique properties of direct bandgap semiconductors make it important to search for semiconductors exhibiting this phenomenon in perovskite materials. In this study, we employed first-principles calculations to investigate the crystal structures, magnetic configurations, and electronic properties of hexagonal perovskite BaMnO3 in its 4H and 6H phases. The results indicate that both structures exhibit antiferromagnetic characteristics, in which the Mn-O-Mn superexchange plays the dominant role in the 4H phase, although there is a competition between the Mn-Mn direct exchange interaction and the Mn-O-Mn superexchange interaction...

Achieving low-resistance Ohmic contacts with a vanishing Schottky barrier is crucial for enhancing the performance of two-dimensional (2D) field-effect transistors (FETs). In this paper, we present a theoretical investigation of VS2 /WSe2 -vdWHs-FETs with a gate length ( L g ) in the range of 1-5 nm, using ab initio quantum transport simulations. The results show that a very low hole Schottky barrier height (-0.01 eV) can be achieved with perfect band offsets and reduced metal-induced gap states (MIGS), indicating the formation of p-type Ohmic contacts...