Properties Of Semiconductors Research Articles

Growth of anthracene microcrystals by the micro-space sublimation method and their photophysical properties

Anthracene and its derivatives are widely utilized in optoelectronic devices due to their unique properties. Generally, single-crystal structures can avoid non-radiative recombination, enhance carrier mobility, and ultimately improve device performance. In this work, anthracene microcrystals were prepared using the micro-space sublimation method. Through real-time in-situ observation, the crystallization dynamics of anthracene molecules were revealed. Unlike traditional vacuum evaporation deposition technique, the close proximity of the substrate to the source facilitates the self-assembly of anthracene molecules into an ordered crystal structure. Six peaks can be observed in the photoluminescence spectrum, corresponding to various lowest excited state decay processes. The fluorescence intensity at the peak of 423 nm decreases significantly with increasing temperature. The reason for this is the relatively high exciton binding energy, which makes excitons more stable and easier to form. The lattice vibrations induced by increased temperature were found to affect the transport and separation of excitons. Time-resolved fluorescence spectroscopy imaging revealed that a relatively uniform distribution of fluorescence lifetimes in the anthracene microcrystals, indicating high crystallization quality. This work provides valuable insights for controlling the morphology and investigating the photophysical properties of organic semiconductors.

Strain-Controlled Electronic and Magnetic Properties of Janus Nitride MXene Monolayer MnCrNO2

Two-dimensional (2D) van der Waals (vdW) magnetic materials show potential for the advancement of high-density, energy-efficient electronic and spintronic applications in future memory and computation. Here, by using first-principles density functional theory (DFT) calculations, we predict a new 2D Janus nitride MXene MnCrNO2 monolayer. Our results suggest that the optimized MnCrNO2 monolayer possesses a hexagonal structure and exhibits good dynamical stability. The intrinsic monolayer MnCrNO2 exhibits semiconductive properties and adopts a ferromagnetic ground state with an out-of-plane easy axis. It can sustain strain effects within a wide range of strains from −10% to +8%, as indicated by the phonon dispersion spectra. Under the biaxial tensile strain, a remarkable decrease in the bandgap of the MnCrNO2 is induced, which is attributed to the distinct roles played by Mn and Cr in the VBM or CBM bands. Furthermore, when the compressive strain reaches approximately −8%, the magnetic anisotropy undergoes a transition from an out-of-plane easy axis to an in-plane easy axis. This change is mainly influenced by the efficient hybridization of the d orbitals, particularly in Mn atoms. Our study of the Janus MXene MnCrNO2 monolayer indicates its potential as a promising candidate for innovative electronic and spintronic devices; this potential is expected to create interest in its synthesis.

Enhanced optoelectronic and thermoelectric properties of half Heusler compounds KXSb (X = Be, Mg, Ca and Sr): A first principle study

In the present paper, structural, electronic, elastic, thermodynamic, optical, and thermoelectric properties of h-H alloys KXSb (X = Be, Mg, Ca, and Sr) are investigated for the first time. These properties were explored using quantum mechanical model – the density functional theory (DFT) with both GGA-PBE and TB-mBJ exchange-correlation functional. The Boltzmann transport equations and the Full Potential Linearized Augmented Plane wave (FP-LAPW) approach, as built into the WIEN2k code, are used to investigate these properties. The band structures and density of states (DOS) are also studied. The half-Heusler compounds show semiconductor properties with both the GGA and mBJ methods, while the KBeSb alloy exhibits metallic nature under the GGA-PBE approach. The elastic and thermo dynamical properties were also investigated, and the results revealed that the compounds are mechanically and thermally stable. The observed high Debye temperature (ϴD) implies that the alloy is harder and possesses a significant Debye sound velocity. The current paper highlights the optical and thermoelectric applications of the alloys. At 900 K, KCaSb exhibits maximum power factors of 8.83 × 1011 (W/mK2s) with the GGA-PBE method and 8.19 × 1011 (W/mK2s) with the TB-mBJ approach.

On the Bulk Photovoltaic Effect in the Characterization of Strained Germanium Microstructures

Strain engineering serves as an effective method for optimizing electronic and optical properties in semiconductor devices, with applications including the enhancement of optical emission in Ge and GeSn‐based devices, improvement of carrier mobility, and second harmonic generation in silicon photonics structures. Current methods for deformation characterization in semiconductors, such as X‐ray diffraction and Raman spectroscopy, often require bulky and expensive setups and are limited in vertical resolution. Consequently, techniques capable of measuring lattice strain while overcoming these drawbacks are highly desirable. This study proposes a proof of concept for a cost‐effective, compact, fast, and non‐destructive approach to probe non‐uniform strain fields and additional material properties by exploiting the bulk photovoltage effect. The method is benchmarked with an array of silicon nitride stripes deposited under varying pressure conditions on a germanium substrate. Initially, their surface strains are verified through Raman spectroscopy. The deformations are replicated in a finite element method platform by integrating mechanical simulations with deformation potential theory, thereby estimating the band edge energy landscape. Finally, the study discusses the theoretical behavior of the photovoltage signal, considering semiconductor properties, defects, doping, and deformation. The findings offer insights into the development of advanced techniques for strain and transport analysis in semiconductor materials.

Polymorph Screening of Core-Chlorinated Naphthalene Diimides with Different Fluoroalkyl Side-Chain Lengths.

In this work, naphthalenediimide (NDI) derivatives are widely studied for their semiconducting properties and the influence of the side-chain length on the crystal packing is reported, along with the thermal properties of three core-chlorinated NDIs with different fluoroalkyl side-chain lengths (CF3-NDI, C3F7-NDI and C4F9-NDI). The introduction of fluorinated substituents at the imide nitrogen and addition of strong electron-withdrawing groups at the NDI core are used to improve the NDI derivatives air stability. The new compound, CF3-NDI, was deeply analyzed and compared to the well-known C3F7-NDI and C4F9-NDI, leading to the discovery and solution of two different crystal phases, form α and solvate form, and a solid solution of CF3-NDI and CF3-NDI-OH, formed by the decomposition in DMSO.

Investigation of the optical and electrical properties of zinc oxide by terahertz time domain ellipsometry

In order to demonstrate the application of terahertz time-domain ellipsometry (THz-TDE) in the characterization of wide-bandgap semiconductors, we studied two zinc oxide (ZnO) single crystals with different conductivities. The optical properties of ZnO samples with low conductivity and high conductivity are both obtained by ellipsometric parameters, while the electrical properties of ZnO sample with high conductivity are well deduced and fitted using the Drude model. These results suggest that THz-TDE can effectively obtain the optical and electrical properties of wide-gap semiconductors and can be used to characterize semiconductors with carrier densities higher than 1016 cm−3.

Structural behavior and metallization of AsSbS3 at high pressure

Abstract The group V–VI semiconductor material getchellite (crystalline AsSbS3) has garnered extensive attention due to its wonderful electronic and optical properties. The pressure engineering is one of the most effective methods to modulate crystal structure and physical properties of semiconductor materials. In this study, the structural behavior, optical and electrical properties of AsSbS3 under high pressure have been investigated systematically by in situ high-pressure experiments for the first time. The monoclinic structure of AsSbS3 remains stable up to 47.0 GPa without phase transition. The gradual lattice contraction with increasing pressure results in a continuous narrowing of the bandgap then leads to pressure-induced metallization of AsSbS3 at 31.5 GPa. Our research presents a high-pressure strategy for tuning the crystal structure and physical properties of AsSbS3 to expand its potential applications in electronic and optoelectronic fields.

Mesoporous Vinylene-Linked Covalent Organic Frameworks with Heteroatom-Tuned Crystallinity and Photocatalytic Behaviors.

Owing to its prominent π-delocalization and stability, vinylene linkage holds great merits in the construction of covalent organic frameworks (COFs) with promising semiconducting properties. However, carbon-carbon double bond formation reaction always exhibits relatively low reversibility, unfavorable for the formation of high crystalline frameworks through self-error correction and assembling processes. In this work, we report a heteroatom-tuned strategy to build up a series of two-dimensional (2D) vinylene-linked COFs by Knoevenagel condensation of an electron-deficient methylthiazolyl-based monomer with different triformyl substituted (hetero-)aromatic derivatives. The resulting COFs show high-quality periodic mesoporous structures with high surface areas. Embedding heteroatoms into the backbones enables significantly improving their crystallinity, and finely tailoring their semiconducting structures. Upon visible light stimulation, one of the as-prepared COFs with donor-π-acceptor structure could deliver a nearly seven-fold increase in the catalytic activity of hydrogen generation as compared with the other two. Meanwhile, in combination with high crystallinity and the matched conduction band energy level, such kind of COFs can be able to selectively generate singlet oxygen and superoxide radicals in a high ratio of up to 30:1, allowing for catalyzing aerobic thioanisole oxidation in distinctly tunable activities through the substituent electronic effect of the substrates.

Mesoporous Vinylene‐Linked Covalent Organic Frameworks with Heteroatom‐Tuned Crystallinity and Photocatalytic Behaviors

AbstractOwing to its prominent π‐delocalization and stability, vinylene linkage holds great merits in the construction of covalent organic frameworks (COFs) with promising semiconducting properties. However, carbon‐carbon double bond formation reaction always exhibits relatively low reversibility, unfavorable for the formation of high crystalline frameworks through self‐error correction and assembling processes. In this work, we report a heteroatom‐tuned strategy to build up a series of two‐dimensional (2D) vinylene‐linked COFs by Knoevenagel condensation of an electron‐deficient methylthiazolyl‐based monomer with different triformyl substituted (hetero−)aromatic derivatives. The resulting COFs show high‐quality periodic mesoporous structures with high surface areas. Embedding heteroatoms into the backbones enables significantly improving their crystallinity, and finely tailoring their semiconducting structures. Upon visible light stimulation, one of the as‐prepared COFs with donor‐π‐acceptor structure could deliver a nearly seven‐fold increase in the catalytic activity of hydrogen generation as compared with the other two. Meanwhile, in combination with high crystallinity and the matched conduction band energy level, such kind of COFs can be able to selectively generate singlet oxygen and superoxide radicals in a high ratio of up to 30 : 1, allowing for catalyzing aerobic thioanisole oxidation in distinctly tunable activities through the substituent electronic effect of the substrates.

Implications for electronic structures of S-doped graphene nanoribbons from a DFTB algorithm at atomic scale

Self-consistent charge density functional tight binding simulations were used to provide implications for the effect of S atoms’ doping on geometrical structures and electronic states in armchair graphene nanoribbons with different widths. The geometric configurations, energy, charge density differences, Mulliken charges, and molecular orbitals at HOMO and LUMO energy levels are characterized. Besides the changes of bond length and bond angles, the calculation results indicate that the band structures and bandgaps of the graphene nanoribbons is affected by the nanoribbon width as well as S doping positions, where the ribbons exhibit metallic or semiconductor properties. Doping S atoms result significant changes in the charge density differences and Mulliken charges on the atoms near the doped atom. At the same time, the HOMOs and LUMOs also present differences.

Shear wave velocity in a functionally graded piezoelectric semiconductor plate clamped on a rigid base

Abstract This paper investigates the propagation of horizontally polarized shear waves in a Piezoelectric Semiconductor (PSC)
layered structure. The modal consists of a pre-stressed PSC thin plate atop an elastic dielectric half-space joined
perfectly at the interface. It is postulated that the material parameters and initial stress exhibit an exponential
variation exclusively along the depth. The velocity equation of the considered wave is analytically obtained based
on the traction-free boundary conditions. Numerical examples have been employed to examine the influences of
several parameters, including semiconducting properties, material gradient index, initial stresses, external biasing
electric field, and PSC film thickness, on the characteristics of the wave. Graphs have been generated to visualize
the dependency of wave velocity and attenuation on these factors. The wave’s velocity and damping properties are
significantly influenced by the thickness and steady state carrier density of the PSC plate. Besides yielding critical
results, current findings are instrumental in designing high-frequency SAW devices.

The Role of Doping in Modifying Semiconductor Properties

Doping is a fundamental process employed to modify the intrinsic properties of semiconductor materials, making them adaptable for a diverse array of technological applications. By introducing specific impurities into the semiconductor crystal lattice, parameters such as electrical conductivity, bandgap energy, and carrier concentration can be precisely engineered. This paper investigates the effects of various doping methods and elements on semiconductor performance, with a particular focus on their influence in devices like transistors, diodes, and solar cells. The analysis emphasizes how doping alters the optical and electrical properties of semiconductor materials, thereby enhancing their functionality in optoelectronic and advanced electronic applications. Through this study, the critical role of doping in driving the progress of semiconductor technology is underscored, highlighting its importance for the future advancement of electronic devices.

First principles theoretical of designing Sandwich-like Metallic BP4 Monolayer as Anode for Alkali Metal-ion Batteries.

Phosphorene has been widely used as anode material for batteries. However, the huge volume change during charging and discharging process, the semiconductor properties, and the high open circuit voltage limit its application. Based on this, by introducing the electron-deficient boron atoms into blue phosphorene, we proposed a P-rich sandwich-like BP4 monolayer by density functional theory calculation and particle swarm optimization. The BP4 monolayer shows good thermodynamic and dynamic stability, as well as chemical stability in O2 atmosphere, mainly due to the strengthened P-P bond of the outer layer by the middle boron atoms adopting sp3 hybridization. According to the band structure, the BP4 monolayer shows metallic property, which is beneficial to electron conductivity. Furthermore, compared with blue phosphorene and black phosphorene, the P-rich BP4 monolayer shows higher theoretical capacity for Li, Na, and K of 1193.90, 1119.28, and 397.97 mA·h·g-1, respectively. The lattice constant of BP4 monolayer increases only 3.73 (Li), 2.52 (Na) after Li/Na fully adsorbed on the anode. More importantly, the wettability of BP4 monolayer in the electrolyte is comparable to that of graphene. These findings show that the stable sandwich-like BP4 monolayer has potential as a lightweight anode material.

Optimizing the thermoelectric performance of Bi-Sb-Te thin films through compositional engineering

The objective of the present investigation was to systematically investigate the structural and thermoelectric (TE) properties of BixSb2-xTe3 thin films with varying content of Bi. We investigated the impact of different atomic percentages of Bi (4, 6, 8 at. %) on the properties of carrier transport and TE performance. In general, the Seebeck coefficient remained consistent across the thin films. For the 8 at. % Bi thin film, the Seebeck coefficient and electrical conductivity were measured at 230 μV/K and 730 S/cm, respectively, at room temperature. These values were more than 20 times greater than the electrical conductivity observed in the thin films with compositions of 6 and 4 at. % Bi. As a result, the Bi-Sb-Te compound exhibited a TE power factor (PF) of 38x10−4 W/mK2 at 40 °C, surpassing the PFs observed in previous compositions. The analysis of surface microstructure, combined with atomic force microscopy and Kelvin probe microscopy images, revealed that the transport of carriers in films with high Bi content was impeded by the size of particles and scattering sites. On the other hand, an augmentation in Bi content promoted the transfer of charge through crystalline regions, hence improving the mobility of carriers and the total electrical conductivity. The aforementioned results emphasize the significant influence of Bi content on the electrical properties of semiconductors and demonstrate the effectiveness of compositional engineering based on Bi content in the development of TE materials with superior performance. The present study investigates the influence of Bi content on the electrical properties of Bi-Sb-Te thin films, demonstrating that compositional adjustments based on Bi content can impact the performance of TE materials. These findings contribute to the understanding of material optimization in the field of TE.

Preparation and Properties of Mo/Ti/Sn Conductivity Conversion Coatings on 6063 Aluminum Alloy

ABSTRACTConductivity chromium‐free conversion coatings on aluminum substrates were achieved by utilizing Na2SnO3 and Mo/Ti solutions. The composition and morphology of the coatings were characterized using XPS, SEM, EDS, AFM, and Raman spectroscopies. The corrosion behavior of the coatings in 3.5‐wt% NaCl solution was investigated through a dynamic potential polarization method and EIS analysis. Mott–Schottky and UV–Vis analyses were used to determine the semiconductor properties of the coatings, including carrier concentration and band gap. The results revealed that the main components of the coating were Al2O3, SnO2, MoO3, and MoO2 and the coating presented a double‐layer structure, including a transition layer close to the substrate and a compact layer on the surface. The coating also exhibited the properties of a p‐type semiconductor. The electrical contact resistance value of adding Na2SnO3 decreased from 0.4331 to 0.1343 Ω/in2 (in 200 psi), while the band gap decreased from 2.281 to 2.232 eV.

Inorganic/organic sublattice roles in band edge photodynamics of isoelectronically substituted hybrid semiconductors

Zero-dimensional organic–inorganic hybrid metal halides are unique semiconductors with fruitful physical properties. Usually, only the inorganic polyhedrons dominate the band edge electronic and photophysical properties of such hybrid semiconductors, whereas the organic components mainly act as structure-stabilizing units. Herein, we study the electronic structures and photodynamics of isoelectronically Br-substituted (I) zero-dimensional organic–inorganic copper halide semiconductors (C9H14N)3Cu3(BrxI1−x)6. They are composed of both inorganic [Cu3(BrxI1−x)6]3− units and organic C9H14N+ skeletons. It is surprising to find that unlike usual organic–inorganic metal halides, although the heavily isoelectronic substitution of halogen atoms in the (C9H14N)3Cu3I6 crystal leads to significant shrinkage of the lattice, it does not remarkably alter the bandgap and luminescence peak owing to the site-projected density of states as revealed by the density functional theory calculation. The inorganic units dominate the valence band edge quantum states, whereas the organic skeletons dominate the conduction-band edge states. However, the isoelectronic substitution significantly lowers the symmetry of the crystal, and as a result, the quantum transition probability at the band edge increases first and decreases then with increasing concentration of substituting bromine atoms. The (C9H14N)3Cu3(BrxI1−x)6 crystals exhibit dual-band luminescence with large Stokes shift and near-unity quantum yield. It arises from the excitons trapped by two kinds of centers. The critical participation of the organic skeletons in the electronic structures and band edge photodynamics refresh our knowledge of their roles in the hybrid semiconductors.

Advancements and Challenges of Vacuum‐Processed Organic Photodiodes: A Comprehensive Review

Organic photodiodes (OPDs) have made remarkable strides and now poised to surpass traditional silicon photodiodes (PDs) in various aspects including linear dynamic range (LDR), detectivity, wavelength selectivity, and versatility.[1] Tunable mechanical and optoelectronic properties of organic semiconductors, coupled with lower process costs, have propelled OPDs into the spotlight across fields such as wearable light fidelity systems, flexible image sensors, and biomedical imaging.[2–5] While most advanced organic imaging systems to date rely on polymer‐based solution processes, challenges such as the use of toxic organic solvents and reproducibility issues hinder their commercialization.[6,7] Vacuum‐processed OPDs offer a promising alternative, boasting eco‐friendliness and compatibility with large‐scale fabrication facilities.[8,9] In this review, recent advancements and challenges in vacuum‐processed OPDs, an area that has received less attention compared to solution‐processed counterparts, are explored. Herein, four primary pathways for development of vacuum‐processed OPDs are outlined: 1) ultraviolet‐selective OPDs, 2) visible‐light‐selective OPDs, 3) near‐infrared or short‐wave‐infrared‐sensitive OPDs, and 4) addressing challenges such as higher noise currents compared to inorganic PDs. In this review, it is aimed to furnish readers with a comprehensive understanding of vacuum‐processed OPDs, spanning from materials design to device engineering.

Electronic and Thermoelectric Properties in SnS-Nanoribbon-Based Heterojunctions

Abstract As an earth-abundant and environmentally friendly material, tin sulfide (SnS) is not only a high-performance photovoltaic material, but also a new promising thermoelectric material. Despite extensive research on the thermoelectric properties of this material in recent years, the room-temperature thermoelectric figure of merit (ZT) of SnS has not been broke through 2 [2022 Sci. China Mater. 65 1143]. In this work, based on a combination of density functional theory and non-equilibrium Green’s function method, the electronic and thermoelectric properties in SnS-nanoribbon-based heterojunctions are studied. The results show that although SnS nanoribbons (SNSNRs) with zigzag edges (ZSNSNRs) and armchair edges (ASNSNRs) both have semiconductor properties, the bandgaps of ASNSNRs are much wider than those of ZSNSNRs, which induces much wider conductance gaps of N-ASNSNR (N is the number of tin-sulfide lines across the ribbon width)). In the positive energy region, the ZT peaks of L-SNS-Au are much larger than those of L-SNS-GNR (L represents the number of longitudinal repeating units of SNSNR in the scattering region). While in the positive energy region, the ZT peaks of L-SNS-GNR are larger than those of L-SNS-Au. Further calculations reveal that the figure of merit will be over 3.7 in L-SNS-Au and 2.2 in L-SNS-GNR at room temperature, and over 4 in L-SNS-Au and 2.6 in L-SNS-GNR at 500 K.

First-principles predictions: exploring semiconductor properties of BeXAs2 (X=Ge and Sn) for photovoltaic applications

In the course of this investigation, we performed ab initio calculations. The investigation systematically explored the physical features of chalcopyrite-phase BeXAs2 (X=Sn and Ge). Total energy calculations incorporated the Wu-Cohen generalized gradient approximation (WC-GGA) [1] to consider the exchange-correlation potential. The analysis of band structures employed the modified Becke Johnson (mBJ) [2] potential approximation, renowned for its effectiveness in addressing concerns related to band gaps. The optical properties of these materials were further elucidated through the determination of the dielectric function and absorption coefficient. The analysis of electronic and optical characteristics underscores the potential applications of BeXAs2 compounds in photonics, optoelectronics, and photovoltaics. Notably, the results exhibit strong agreement with both prior theoretical investigations and experimental data.

Electronic, optical and elastic properties of AgCuS

DFT calculation is used to investigate the structural, electronic, optical, and elastic properties of AgCuSe and AgCuS. The calculations are performed using the ATK with generalized gradient approximation (GGA) in combination with Hubbard U correction parameters for both structures. The calculated band gap energies and partial density of state reveal that AgCuS has semiconductor properties unlike this AgCuSe has a metallic nature. The optical properties, real and imaginary parts of dielectric function are obtained for the energy range of 0 to 5 eV. Elastic stiffness coefficients (Cij), bulk modulus (B), shear modulus (G), and Young modulus (E) have been calculated.