Band gap semiconductor

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...

Two-dimensional (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 band gap, 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...

In this work Full Potential study performed on Lanthanum compounds to analyze its photovoltaic properties. Five different combinations of Lanthanum and Indium with phosphorus are chosen in this study are La3 P, La2 InP, LaIn2 P, LaP and InP. The optical, structural, thermoelectric, thermal, and electronic properties of all the above-mentioned compounds are analyzed using Density Functional Theory (DFT) applied in the WIEN2k software. Based on the analysis of electronic properties is concluded that La3 P, LaP, La2 InP and LaIn2 P are conductors whereas InP is semiconductor (direct band gap) with band gap (energy) value 0...

Single-crystal membranes (SCMs) show great promise in the fields of sensors, light-emitting diodes, and photodetection. However, the growth of a large-area single-crystal membranes is challenging. We report a new organic-inorganic SCMs [HCMA]2 CuBr4 (HCMA = cyclohexanemethylamine) crystallized at the gas-liquid interface. It also has low-temperature ferromagnetic order, high-temperature dielectric anomalies, and narrow band gap indirect semiconductor properties. Specifically, the reversible phase transition of the compound occurs at 350/341 K on cooling/heating and exhibits dielectric anomalies and stable switching performance near the phase transition temperature...

This study explores the simultaneous presence of two metal ions of Nickel (Ni) and Copper (Cu) on the formation of a metal selenide (Ni-doped CuSe) in an alkaline environment. The impact of Ni ions on creating the second optical transitions is investigated. Different concentrations amounts of Ni ions (0.01, 0.02, and 0.03 mol) are utilized to produce Ni-doped CuSe semiconductor thin films through a chemical solution deposition method with deposition times varying from 3 to 6 h. Absorbance spectra are employed to determine the band-gap, while Field Emission Scanning Electron Microscopy is utilized for morphological analysis...

CONTEXT: In this study, the electronic structure and diffusion barrier of Ca adsorbed MoTe2 system under different degrees of shear deformation were calculated based on the first-principles method. The results show that both the pure MoTe2 system and Ca-adsorbed MoTe2 system are affected by shear deformation. The pure MoTe2 undergoes a transition from direct to indirect band gap under shear deformation. The adsorption of Ca makes MoTe2 changes from semiconductor to quasi-metal. The results of the density of states show that Ca insertion makes the conduction band part of the adsorption system significantly enhanced...

Ligand-protected heterometallic nanoclusters in contrast to homo-metal counterparts show more broad applications due to the synergistic effect of hetero-metals but their controllable syntheses remain a challenge. Among heterometallic nanoclusters, monovalent Ag-Cu compounds are rarely explored due to much difference of Ag(I) and Cu(I) such as atom radius, coordination habits, and redox potential. Encouraged by copper-catalyzed alkyne-azide cycloaddition (CuAAC) reaction, comproportionation reaction of Cu(II)X2 and Cu(0) in the presence of (PhC≡CAg)n complex and molybdate generated a core-shell peanut-shaped 66-nuclear Ag(I)-Cu(I) heterometallic nanocluster, [(Mo4 O16 )2 @Cu12 Ag54 (PhC≡C)50 ] (referred to as Ag54 Cu12 )...

With the fast development of artificial intelligence (AI), Internet of things (IOT), etc, there is an urgent need for the technology that can efficiently recognize, store and process a staggering amount of information. The AlScN material has unique advantages including immense remnant polarization, superior temperature stability and good lattice-match to other III-nitrides, making it easy to integrate with the existing advanced III-nitrides material and device technologies. However, due to the large band-gap, strong coercive field, and low photo-generated carrier generation and separation efficiency, it is difficult for AlScN itself to accumulate enough photo-generated carriers at the surface/interface to induce polarization inversion, limiting its application in in-memory sensing and computing...

Curvature is a general factor for various two-dimensional (2D) materials due to their flexibility, which is not yet fully unveiled to control their physical properties. In particular, the effect of structural disorder with random curvature formation on excitons in 2D semiconductors is not fully understood. Here, the correlation between structural disorder and exciton formation in monolayer MoS2 on SiO2 was investigated by using photoluminescence (PL) and Raman spectroscopy. We found that the curvature-induced charge localization along with band gap fluctuations aid the formation of the localized charged excitons (such as trions)...