Properties Of Semiconductors Research Articles

High-Pressure oC16-YBr3 Polymorph Recoverable to Ambient Conditions: From 3D Framework to Layered Material.

Exfoliation of graphite and the discovery of the unique properties of graphene─graphite's single layer─have raised significant attention to layered compounds as potential precursors to 2D materials with applications in optoelectronics, spintronics, sensors, and solar cells. In this work, a new orthorhombic polymorph of yttrium bromide, oC16-YBr3 was synthesized from yttrium and CBr4 in a laser-heated diamond anvil cell at 45 GPa and 3000 K. The structure of oC16-YBr3 was solved and refined using in situ synchrotron single-crystal X-ray diffraction. At high pressure, it can be described as a 3D framework of YBr9 polyhedra, but upon decompression below 15 GPa, the structure motif changes to layered, with layers comprising edge-sharing YBr8 polyhedra weakly bonded by van der Waals interactions. The layered oC16-YBr3 material can be recovered to ambient conditions, and according to Perdew-Burke-Ernzerhof-density functional theory calculations, it exhibits semiconductor properties with a band gap that is highly sensitive to pressure. This polymorph possesses a low exfoliation energy of 0.30 J/m2. Our results expand the list of layered trivalent rare-earth metal halides and provide insights into how high pressure alters their structural motifs and physical properties.

Constructing Adsorption Site-Enhanced Vo-BiOCl/rGO Heterostructures for Efficient Response to NO2/NH3 Gases at Room Temperature.

Real-time detection of harmful gases at room temperature has become a serious problem in public health and environmental monitoring. Two-dimensional materials with semiconductor properties BiOCl is a promising gas-sensitive material due to its large specific surface area and adjustable band gap as well as outstanding safety characteristics. However, limited by the weak gas adsorption sites and sluggish charge-transfer ability, the performance of BiOCl could not be fully exploited. Oxygen vacancy (Vo) engineering can introduce lattice defects, thereby significantly increasing the local charge density and enhancing the adsorption of gases, which is an effective strategy to enhance the gas-sensing performance. In this work, we composite BiOCl with a vacancy (Vo-BiOCl) and reduced graphene oxide (rGO) to construct a Vo-BiOCl/rGO heterostructure with enhanced gas adsorption sites. Experimental and theoretical calculations show that Vo can enhance the adsorption of gases and the introduction of rGO forms a high-quality heterostructure with BiOCl, which can effectively reduce the band gap of BiOCl and promote electron transfer, thereby improving the sensitivity of the sensor. Benefiting from above, Vo-BiOCl/rGO achieves the ability to detect low concentrations of NO2/NH3 at room temperature, with high sensitivity (55% at 1 ppm of NO2 and -28% at 1 ppm of NH3), fast response time (40 s at 1 ppm of NO2 and 2 s at 1 ppm of NH3), good stability (over 150 days), and fully recoverable gas sensitivity.

Exploring the optoelectronic and transport properties of novel ternary spinel semiconductors via first-principles calculation

Direct band gap ternary spinel semiconductors stand out for their tunable optoelectronic features and excellent thermal stability. Using the known density functional theory, we studied the interactions of the structural, optoelectronic, and transport features of novel direct band gap Y2MgX4 (X=S, Se) spinel ternary materials. The lowest energy for each structure was calculated by computing the total energy values associated with numerous volumes after the structure had relaxed. The valence band maximum and conduction band minimum were located at the Γ-point of BZ, providing a direct energy gap forboth materials. The components of the complex dielectric function, such as absorption coefficients, loss functions, optical conductivity, reflectivity, refractive index, and extinction coefficient were considered to determine their potential efficacy in optical devices. The peaks in ε1(ω) decline and approach the negative energy area for both materials, indicating metallicity within this range. The greatest absorption coefficient peaks for both materials were found around 13.5 eV, indicating that Y2MgS4 and Y2MgSe4 are appropriate choices for UV optoelectronic applications. The significant increase in the ZT at low temperatures may indicate that the materials used have valuable properties at these temperatures.

Over 19% Efficient Inverted Organic Photovoltaics Featuring a Molecularly Doped Metal Oxide Electron-Transporting Layer.

Molecular doping is commonly utilized to tune the charge transport properties of organic semiconductors. However, applying this technique to electrically dope inorganic materials like metal oxide semiconductors is challenging due to the limited availability of molecules with suitable energy levels and processing characteristics. Herein, n-type doping of zinc oxide (ZnO) films is demonstrated using 1,3-dimethylimidazolium-2-carboxylate (CO2-DMI), a thermally activated organic n-type dopant. Adding CO2-DMI into the ZnO precursor solution and processing it atop a predeposited indium oxide (InOx) layer yield InOx/n-ZnO heterojunctions with increased electron field-effect mobility of 32.6 cm2 V-1 s-1 compared to 18.5 cm2 V-1 s-1 for the pristine InOx/ZnO bilayer. The improved electron transport originates from the ZnO's enhanced crystallinity, reduced hydroxyl concentrations, and fewer oxygen vacancy groups upon doping. Applying the optimally doped InOx/n-ZnO heterojunctions as the electron-transporting layers (ETLs) in organic photovoltaics (OPVs) yields cells with improved power conversion efficiency of 19.06%, up from 18.3% for devices with pristine ZnO, and 18.2% for devices featuring the undoped InOx/ZnO ETL. It is shown that the all-around improved OPV performance originates from synergistic effects associated with CO2-DMI doping of the thermally grown ZnO, highlighting its potential as an electronic dopant for ZnO and potentially other metal oxides.

Spin orbit coupling enhanced thermionic cooling in two-dimensional semiconductor structures

We theoretically investigate the effect of Rashba spin–orbit coupling (RSO) on thermionics properties of two-dimensional semiconductor. Due to the hybridization of parabolic and linear energy dispersion, the thermal energy equipartition is modified. The thermionic emission from the lower spin branch is enhanced and that from the upper spin branch is reduced. For a double quantum well cooling structure under lower doping, the net heat transported through the structure is enhanced by RSO. The coefficient of performance (COP) is improved by about 20% in the low bias regime and around 3% in the high bias regime. Since the RSO can be further tuned by an applied field, the COP can be further optimized.

Preparation of SnOx/N-GQDs composites with oxygen-rich vacancies for enhanced photoelectric properties

SnOx with oxygen-rich vacancies and SnOx/N-GQDs (Nitrogen-doped graphene quantum dots) composites were prepared by high temperature annealing and hydrothermal method, respectively. The annealing process introduced a large number of oxygen vacancies and produced defect energy levels in the band gap. The existence of the defect level effectively reduced the band gap of SnOx, enlarged the optical absorption range, and improved the light utilization. The introduction of N-GQDs also improved the carrier density and electron transport rate, and extended the carrier lifetime (τ = 7.44 ms). I-T (Transient photocurrent response) analysis results showed that when the mass ratio of Sn/SnO2 was 1:4 and N-GQDs doping content was 1 wt%, the transient photocurrent response of SnOx/N-GQDs could reach 5.51 × 10−4 A/cm2, which was 25 times higher than that of pure SnO2, and the photocurrent response value maintained 80.1 % within 500 s. EIS (Electrochemical impedance) and M-S (Mott-Schottky) analyses indicated that the appropriate amount of oxygen vacancies and N-GQDs were beneficial to reducing the charge transport resistance, inhibiting the electron-hole pair recombination, and increasing the carrier density of SnOx. The results show that SnOx/N-GQDs composites present the improved photoelectric properties with the addition of oxygen vacancies and N-GQDs, which provides a new idea for promoting the properties of semiconductors.

Construction of graphdiyne-based photocatalysts with strong built-in electric field by loading bimetallic oxides to promote the photocatalytic hydrogen evolution activity

The novel carbon material graphdiyne (GDY) is a two-dimensional planar structure material formed by the hybridization of sp and sp2, which has abundant carbon–carbon bonds and stable semiconductor properties. In this work, CoTiO3 was coupled with a carbon material GDY to successfully construct an S-scheme GDY/CoTiO3 heterojunction. This form of heterojunction can effectively promote the separation of charge carriers and shorten the electron transfer pathn. The loading of CoTiO3 effectively enhances the charge transfer rate of GDY and increases the number of photo-generated electrons involved in the hydrogen production reaction, thereby promoting hydrogen generation. The tests results demonstrate that GDY/CoTiO3-25 achieves a hydrogen production of 123.95 μmol under visible light irradiation, which is 13 times higher compared to GDY. This work provides insights into improving the photocatalytic performance of the novel carbon material GDY.

Metal atom doping with GeC: Tuning electronic, magnetic and electrocatalytic hydrogen evolution

The crystal structure stability, electronic and magnetic properties, field emission, and catalytic properties of the metal-doped GeC systems are investigated by the first principles. The Ef (formation energy) in the range of −5.713 to −14.240 eV indicates that the metal-doped GeC systems have energy stability. The Al-, Cr-, Fe-, Co-, Cu-, and Zn-doped GeC systems exhibit metallic properties, but the Ti-, V-, Mn-, and Ni-doped GeC systems retain semiconductor properties. Notably, the V-, Cr-, Mn-, Fe-, Co-, Cu-, and Zn-doped GeC systems exhibit magnetism due to doping effects. In addition, the Ti-, V-, Cr-, Mn-, Fe-, and Co-doped GeC systems have field emission properties relative to the intrinsic GeC due to the decrease of work function. Importantly, the low over-potential indicates that the doping systems have strong electro-catalytic hydrogen production ability. Therefore, the metal-doped GeC has potential applications in spintronic, field emission devices, and electro-catalytic hydrogen production.

Hybrid perovskite/polymer material. Preparation and physicochemical properties

Organic–inorganic hybrid perovskites are a promising class of processable semiconducting materials that combine the favorable properties of the inorganic semiconductor with the flexibility and low-temperature processability of the organic material.Here, we report on the synthesis and investigation of the properties of a novel polymer-perovskite nanoparticles system based on LaMnO3:Ag nanocrystals protected by sodium polyacrylate polymer (PANa). The hybrid material was investigated by various characterization techniques, i.e. X-ray diffraction, FT-IR, RAMAN spectroscopyand SEM/EDAX. This type of sensor could meet the humidity detection needs and to assure the food safety.

Pulsed Laser-Bleaching Semiconductor and Photodetector.

Pulsed lasers alter the optical properties of semiconductors and affect the photoelectric function of the photodetectors significantly, resulting in transient changes known as bleaching. Bleaching has a profound impact on the control and interference of photodetector applications. Experiments using pump-probe techniques have made significant contributions to understanding ultrafast carrier dynamics. However, there are few theoretical studies to the best of our knowledge. Here, carrier dynamic models for semiconductors and photodetectors are established, respectively, employing the rectified carrier drift-diffusion model. The pulsed laser bleaching effect on seven types of semiconductors and photodetectors from visible to long-wave infrared is demonstrated. Additionally, a continuous bleaching method is provided, and the finite-difference time-domain (FDTD) method is used to solve carrier dynamic theory models. Laser parameters for continuous bleaching of semiconductors and photodetectors are calculated. The proposed bleaching model and achieved laser parameters for continuous bleaching are essential for several applications using semiconductor devices, such as infrared detection, biological imaging, and sensing.

Halide Perovskites’ Multifunctional Properties: Coordination Engineering, Coordination Chemistry, Electronic Interactions and Energy Applications beyond Photovoltaics

Halide perovskite materials have gained enormous attention for their semiconducting properties, higher power conversion efficiency and potential applications in a wide range of fields of study, along with their two key limitations: stability and toxicity. Despite great progress made on halide perovskites and many promising research developments, the issues of stability and toxicity have not been fully resolved. Therefore, the coordination engineering of a new framework to obtain alternative new halide perovskite materials and a fundamental understanding of the coordination chemistry and electronic interactions forming the structure of these newly engineered halide perovskite materials are possible ways to overcome the issues related to both stability and toxicity. In this review, we comprehensively review the current development of halide perovskite families, both lead halide perovskites and lead-free halide perovskites, followed by the coordination engineering of the new frameworks to engineer new halide perovskite materials. All concerns regarding the fundamental ideas of coordination chemistry and electronic interactions are vital in forming halide perovskite structures and thus form the main aim of this review. We also discuss recent potential energy applications beyond photovoltaics and thus answer an essential and open question, ‘what could happen in the future of halide perovskites?’ in order to excite commercial enterprises and research institutions again as well as to motivate new predictions on the future continuity of this field.

Investigation of the physical characteristics of Bi4Ti3O12, Bi2Ti4O11, Bi12TiO20, Bi2Ti2O7 ternary semiconductors

The mechanical, thermodynamics, electronic, optical properties of Bi4Ti3O12, Bi2Ti4O11, Bi12TiO20 and Bi2Ti2O7 ternary semiconductor materials were calculated and analyzed using first-principles calculations. The structural optimizations demonstrate that four ternary semiconductors are structurally stable. The mechanical parameters of Bi2Ti2O7 exhibit the highest resistance to deformation and average bonding strength, while Bi2Ti4O11 demonstrates the high shear deformation resistance. The Debye temperatures for these bismuth titanate semiconductors are in the following order: Bi2Ti4O11>Bi2Ti2O7>Bi4Ti3O12>Bi12TiO20. Both Bi12TiO20 and Bi2Ti2O7 exhibit high light absorption energies within specific ranges. Through the computational analysis presented in this paper, the theoretical data of bismuth-based semiconductors are enriched for further experimental investigations.

Role of outer shell electron-nuclear distant of transition metal atoms (TMA) on band gap reduction and optical properties of TiO2 semiconductor

The reduction of the band gap of titanium dioxide (TiO2) via transition metal atoms (TMAs) is the focus of many research groups to increase its absorption to visible region of electromagnetic (EM) radiation. In this modeling it was shown that atoms having near outer electron shells affect strongly on the band gap of TiO2. The TiO2 has exceptional photoactivity, high stability, and cost-effectiveness. The results of the current study emphasized that adjustable TiO2 photocatalyst material can be produced through band gap reduction by Pt, Pd, and Ni dopants. The electronic configurations and optical properties of both undoped and (Ni, Pd and Pt)-doped TiO2 have been studied using first-principles calculations within the framework of Density Functional Theory (DFT) with the aid of the Vienna Ab initio Simulation Package (VASP). The role of electronegativity of TMAs on band gap drop was discussed for the first time. The band gap of clean TiO2 was found to be 3.2 eV using the band structure (BS) and Tauq model. The results indicate that Ni TMA with lowest electronegativity reduces the band gap of TiO2 to the lowest value (0.86 eV). The results of BS and density of state revealed the fact that small outer shell electron-nuclear distant TMA more affected the band gap of TiO2. The band gap determined from the imaginary part of the optical dielectric function closely aligns with those determined from the BS diagram. The increase in the refractive index (n) was observed with the increase of Ni, Pd, and Pt into the TiO2 structure, which indicates an increase in charge density within the TiO2 structure. The reflectance, absorbance, and transmittance results suggest that Pd and Pt-doped TiO2 are responsive to the visible region of electromagnetic radiation, whereas Ni-doped TiO2 exhibits responsiveness in the IR region. In its pure state; TiO2 was found almost transparent in the visible and IR regions of EM radiation.

Decorating ZnIn2S4 with earth-abundant Co9S8 and Ni2P dual cocatalysts for boosting photocatalytic hydrogen evolution

Due to the synergistic effect of the rapid transfer of photo-generated electrons and enrichment of reactive active sites, reasonably assembling dual cocatalysts with semiconductor is considered as an excellent method to enhance the photocatalytic properties of semiconductors. Herein, earth-abundant Co9S8 and Ni2P dual cocatalysts modified-ZnIn2S4 (ZIS/CS/NP) composite photocatalyst has been constructed by the low-temperature solvothermal and in-situ photodeposition methods. A series of characterizations indicate the hollow structure of Co9S8 can reduce the charge transfer distance and enhance the migration of photo-generated electrons, while Ni2P acts as an electron collector and provides sufficient active sites for H2 release in this dual cocatalysts system. Because of the synergistic effect of dual cocatalysts, ZIS/CS/NP composites exhibit superior activity in the photocatalytic H2 production compared to blank ZIS, ZIS/CS and ZIS/NP. Notably, the optimal photocatalytic H2 production rate of ZIS/CS/NP reaches 6823.64 μmol g−1 h−1, which is approximately 86 times higher that of blank ZIS. This work is expected to provide useful reference for the construction of high-performance dual-cocatalyst modified semiconductor composite for photocatalytic H2 evolution.

SiX2 (X = S, Se) Single Chains and (Si-Ge)X2 Quaternary Alloys.

Layered or chain materials have received significant research attention owing to their interesting physical properties, which can dramatically change when the material is thinned from bulk (three-dimensional) to thin two-dimensional sheet or one-dimensional (1D) chain form. Materials with the stoichiometry AX2 with A = Si or Ge and X = S or Se form an especially intriguing semiconducting class. For example, bulk silicon dichalcogenides (SiX2) consist of 1D chains held together by van der Waals forces. Although this structural configuration has the potential to reveal interesting physical phenomena within the 1D limit, obtaining SiX2 single chains has been challenging. We here examine experimentally and theoretically SiX2 materials in the low chain number limit. Carbon nanotubes serve as growth templates and stabilize and protect the structures, and atomic-resolution scanning transmission electron microscopy directly identifies the atomic structure. Two distinct chain structures are observed for SiX2. SixGe1-xS2(1-y)Se2y quaternary alloy chains are also synthesized and characterized, demonstrating tunable semiconducting properties at the atomic-chain level. Density functional theory calculations reveal that the band gap of these alloy chains can be widely tuned through composition engineering. This work offers the possibilities for synthesizing and controlling semiconductor compositions at the single-chain limit to tailor material properties.

Photocurrent interference spectroscopy of solids and characterization of semiconductor solar-cell materials

Photocurrent measurements are widely used to study the intrinsic optoelectronic properties of semiconductors, such as photocarrier generation efficiency and carrier mobility, as well as evaluate the performance of optoelectronic devices, such as solar cells and photodetectors. Interferometric spectroscopy precisely measures optical properties and gathers optical spectra information on semiconductors. Consequently, photocurrent-based interferometric measurements, with high signal-to-noise ratios, high resolution, and broad frequency bandwidths, can probe the energy distributions of low-density defects and impurities and investigate charge transport in materials and devices. Here, we demonstrate that photocurrent interference spectroscopy reveals the intrinsic properties of solar-cell materials: bulk crystals of GaAs and halide perovskite, and thin films of halide perovskite and quantum dot. We show that homodyne interference spectroscopy of photocurrent can monitor low-density localized states in semiconductors and that it can be used in combination with other spectroscopy techniques, such as photoluminescence measurements, to provide a deep understanding of photocurrent generation processes. Furthermore, we show that heterodyne interference spectroscopy of photocurrent can be used to investigate the frequency dependence of material parameters, such as the dielectric constant, absorption coefficient, and reflectance. As an application, we used interference spectroscopy of photocurrent to show the impact of multiexcitons on the photoabsorption and photocarrier generation processes in quantum dot solar cells. Finally, we used it to reveal the distinctive spectral characteristics at the band edge of a halide perovskite, which is considered to be an exceptional solar-cell material with high energy conversion efficiency.

Quantum Dots as a Potential Multifunctional Material for the Enhancement of Clinical Diagnosis Strategies and Cancer Treatments.

Quantum dots (QDs) represent a class of nanoscale wide bandgap semiconductors, and are primarily composed of metals, lipids, or polymers. Their unique electronic and optical properties, which stem from their wide bandgap characteristics, offer significant advantages for early cancer detection and treatment. Metal QDs have already demonstrated therapeutic potential in early tumor imaging and therapy. However, biological toxicity has led to the development of various non-functionalized QDs, such as carbon QDs (CQDs), graphene QDs (GQDs), black phosphorus QDs (BPQDs) and perovskite quantum dots (PQDs). To meet the diverse needs of clinical cancer treatment, functionalized QDs with an array of modifications (lipid, protein, organic, and inorganic) have been further developed. These advancements combine the unique material properties of QDs with the targeted capabilities of biological therapy to effectively kill tumors through photodynamic therapy, chemotherapy, immunotherapy, and other means. In addition to tumor-specific therapy, the fluorescence quantum yield of QDs has gradually increased with technological progress, enabling their significant application in both in vivo and in vitro imaging. This review delves into the role of QDs in the development and improvement of clinical cancer treatments, emphasizing their wide bandgap semiconductor properties.

Unveiling a New 2D Semiconductor: Biphenylene-Based InN.

The two-dimensional (2D) materials class earned a boost in 2021 with biphenylene synthesis, which is structurally formed by the fusion of four-, six-, and eight-membered carbon rings, usually named 4-6-8-biphenylene network (BPN). This research proposes a detailed study of electronic, structural, dynamic, and mechanical properties to demonstrate the potential of the novel biphenylene-like indium nitride (BPN-InN) via density functional theory and molecular dynamics simulations. The BPN-InN has a direct band gap energy transition of 2.02 eV, making it promising for optoelectronic applications. This structure exhibits maximum and minimum Young modulus of 22.716 and 22.063 N/m, Poisson ratio of 0.018 and -0.008, and Shear modulus of 11.448 and 10.860 N/m, respectively. To understand the BPN-InN behavior when subjected to mechanical deformations, biaxial and uniaxial strains in armchair and zigzag directions from -8 to 8% were applied, achieving a band gap energy modulation of 1.36 eV over tensile deformations. Our findings are expected to motivate both theorists and experimentalists to study and obtain these new 2D inorganic materials that exhibit promising semiconductor properties.

Modulated bandgap and gas adsorption behavior on two-dimensional SrAl2S4 monolayer: Potential applications for photovoltaic and energy storage

The structure of a novel two-dimensional layered material SrAl2S4 monolayer has been proposed, and its kinetic and thermodynamic stability has been confirmed. Researches have shown that SrAl2S4 monolayer is a semiconductor material with a bandgap of 1.630 eV for PBE and 2.798 eV for HSE06 at the ground state. Under biaxial strain, SrAl2S4 monolayer can complete the transition from a direct bandgap semiconductor to an indirect bandgap semiconductor, and its bandgap can vary between 0.187 eV and 1.712 eV. In addition, We have considered the adsorption behavior of SrAl2S4 monolayer for hydrogen and oxygen molecules, and the results show that SrAl2S4 monolayer adsorbed H2 molecules remains a direct bandgap semiconductor, whereas SrAl2S4 monolayer adsorbed O2 molecules show indirect bandgap semiconductor properties. At the same time, the adsorption of O2 molecules causes a flat band near the Fermi level, which increases the electrical conductivity. The few charges transfer observed between the SrAl2S4 monolayer and gas molecules confirms that the adsorption process of gas molecules on SrAl2S4 monolayer is physical adsorption. The tunable bandgap characteristics and good adsorption behavior of hydrogen and oxygen exhibited by SrAl2S4 monolayer make it a promising candidate material in the fields of photovoltaics and energy storage.

Irradiation Effect in Thermoelectric Polymer Polyaniline Induced by High-Energy Electron Beam

A comprehensive investigation was conducted on the relationships between molecular structure, morphology and thermoelectric properties of HCl-doped polyaniline (PANi) nanorods subjected to 10[Formula: see text]MeV electron beam irradiation. Morphological and structural characterization revealed that the crystallinity of irradiated PANi nanorods remained almost unchanged, and minimal oxygen content was detected. This resulted in minimal alterations to the thermo-stability. In addition, the thermoelectric properties of PANi were enhanced. A maximum conductivity of 22.85[Formula: see text]S/cm was obtained at 50[Formula: see text]kGy, which was 1.46 times that of pristine PANi. Interestingly, the Seebeck coefficient reached a maximum of −3.56[Formula: see text][Formula: see text]V/K at 100[Formula: see text]kGy, indicating [Formula: see text]-type organic semiconductor properties. However, a peak power factor of 0.024[Formula: see text][Formula: see text]W[Formula: see text]m[Formula: see text] K[Formula: see text] was achieved with 60[Formula: see text]kGy irradiation, which was slightly enhanced compared to 0.018[Formula: see text][Formula: see text]W[Formula: see text]m[Formula: see text][Formula: see text]K[Formula: see text] for pristine PANi. These results demonstrate that PANi exhibits good irradiation resistance after irradiated with a dose of 100[Formula: see text]kGy. Thus, PANi could be used in high-[Formula: see text] ray (electron) environments, such as radioisotope thermoelectric generators (RTGs).