Band Energy Research Articles

Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy

ABSTRACTBreast cancer is a leading cause of cancer‐related morbidity and mortality among women globally. It arises from the abnormal proliferation of cells within breast tissue and can manifest in several subtypes, classified by the expression of hormone receptors. The main objective of this work is to assess the effect of solvent on 2‐methoxy‐4‐allylphenol's (2M4AP) in quantum chemical calculations and ability of 2M4AP to bind with the proteins associated with breast cancer. The non‐toxic nature of 2M4AP was initially validated through drug‐likeness studies and it complies with Lipinski's criteria. The optimization of 2M4AP structure was carried out in gas and liquid phase in DFT technique with B3LYP/6‐311++G (d, p) level. Then the electronic spectrum was calculated in TD‐DFT technique and the transition was determined to be n → σ*. The steadiness, charge dispersal and electronic properties were assessed and the band energy value was calculated to be 5.58 eV (gas) and 5.64 eV (liquid), exhibiting a stable confirmation of 2M4AP structure. Topological characteristics exhibited the intermolecular connections of 2M4AP along with electronic features. From the simulated results, the effect of solvent (water) in 2M4AP was very minimal and the structure is stable in both gas and liquid phase. Further, the docking studies, 2M4AP exhibited highest binding score of −7.3 kcal/mol with progesterone receptor, confirming the better ability of 2M4AP to react in hormone‐positive breast cancer. The Ramachandran plot confirms the stability of interacted amino acids with the ligand molecule. Thus, 2M4AP can be considered as a potent candidate for treatment of breast cancer after clinical studies.

Over 10% Efficiency Pure Sulfide Kesterite Solar Cells on Transparent Electrode with Cd-Ag Co-Alloying.

The environmentally friendly elements composed of high bandgap pure sulfide Cu2ZnSnS4 (CZTS) semiconductor has broad prospects for building integrated photovoltaic, double-sided, and semi-transparent solar cells when fabricated on transparent substrates. The key issues limiting the performance of CZTS solar cells are poor absorber quality and unfavorable band energy alignment causing serious charge carrier recombination. Here, thefabrication of CZTS solar cells are reported on fluorine-doped tin oxide (FTO) substrates from dimethyl sulfoxide solution and the effects of the Cd and Ag alloying on device performance. Characterizations show that Cd alloying greatly decreases defect concentration and converts Cliff-type band alignment to favorable Spike-type, leading to greatly improved current density. Further, Ag alloying eliminates near-horizontal grain boundaries and passivates defects in both bulk and heterojunction interface, resulting in a champion device with a power conversion efficiency of 10.3%, the highest efficiency pure sulfide CZTS solar cell on FTO substrate. The results demonstrate the great application potential of pure sulfide kesterite solar cells.

Comparative Analysis of an 8 – Stage Cockcroft Walton Voltage Multiplier and A Dickson Voltage Multiplier in The Context of Radio Frequency Energy Harvesting

Purpose: This study seeks to enhance voltage multipliers for Radio Frequency (RF) energy harvesting, with an emphasis on increasing the efficiency of harvested energy. This improvement is vital for sustainable energy applications and reducing environmental pollution caused by fossil fuels. Theoretical reference: RF energy harvesting technology is gaining recognition as a viable sustainable method for capturing ambient energy, with earlier research primarily focused on antenna and circuit design. Nonetheless, the effectiveness of energy harvesting is still constrained by inadequate power output. This study expands on prior research by directly comparing two commonly utilized voltage multipliers, the Cockcroft Walton and Dickson multipliers, in the context of RF energy harvesting. Method: The Cockcroft Walton and Dickson voltage multipliers were optimally designed using Multisim and their performance was analysed using MATLAB. The comparison was conducted at an input voltage of 1V within two frequency ranges: 85 MHz – 110 MHz (FM band) and 1.8 GHz – 3.0 GHz (4G band). Output voltages for both multipliers were recorded and compared across these frequency bands. Results and Conclusion: At an input voltage of 1V within the FM band (85 MHz – 110 MHz), the Dickson voltage multiplier outperformed the Cockcroft Walton multiplier, delivering an output voltage of 11.1V compared to 6.6V. However, in the 4G band (1.8 GHz – 3.0 GHz), the Cockcroft Walton multiplier was more effective, providing a maximum output voltage of 5.2V against Dickson's 4.1V. The study concludes that the Dickson multiplier is more suitable for harvesting RF energy from the FM band, while the Cockcroft Walton multiplier is better for 4G band energy harvesting. Implications of research: The findings suggest that different RF energy harvesting applications may benefit from distinct voltage multipliers, depending on the frequency band in question. This could guide the design of more efficient RF energy harvesting circuits in future technologies aimed at sustainable energy solutions. Originality/value: This study offers a direct comparison of two voltage multipliers under different RF frequency conditions, providing valuable insights into optimizing energy harvesting technologies for green energy applications. The results help advance the understanding of efficient circuit design for specific RF frequency bands, contributing to the development of more effective energy harvesting systems.

Manifold-Fused Porphyrin-Nanographene Conjugates.

A library of novel π-extended porphyrin-hexabenzo-coronene (HBC) architectures is presented. Two distinct synthetic pathways were utilized to obtain either phenyl- or HBC-fused compounds. Absorption experiments reveal the species' exciting photophysical and optoelectronic properties. Depending on the degree of π-extension, the number of porphyrins, and their relative position, a decisive change in shape, panchromatic broadening, and red-shifting of the absorption curves is observed. Theoretical studies give more profound insight into the molecule's electronic structures, showing vast decreases in band energy gaps.

Efficiency and mechanistic insights of photocatalytic degradation and sterilization utilizing g-C3N4/WO3-x Z-scheme heterojunction under full-spectrum light

Designing highly efficient full-spectrum responsive Z-scheme heterojunction for wastewater decontamination and disinfection is urgently essential. Herein, a novel Z-scheme g-C3N4/WO3-x heterojunction was successfully synthesized by a facile wet impregnation method for the highly efficient photocatalytic degradation and sterilization. Benefiting from the accelerated charge separation, broadened light absorption to near infrared region, and appropriate band energy, optimized g-C3N4/WO3-x heterojunction exhibited photocatalytic degradation of 86.3 % and 97.4 % tetracycline in 2 h under visible light and full-spectrum light, respectively. Meanwhile, 6.5-log of Escherichia coli strains could also be inactivated by optimized g-C3N4/WO3-x heterojunction within 45 min and 15 min under visible light and full-spectrum light, respectively. Impressively, it also exhibited desirable anti-interference ability and satisfying photocatalytic degradation capacity with various key experimental parameters. The plausible degradation pathways of TC and the main active species involved in the photocatalysis were investigated based on liquid chromatography-mass spectrometer (LC-MS) and electron paramagnetic resonance (EPR) analysis. Mineralization process of TC was further confirmed by three-dimensional fluorescence spectra (3D EMMs). Besides, Toxicity Estimation Software Tool (T.E.S.T.) and Ecological Structure-Activity Relationships (ECOSAR) program were applied to predict the noxiousness of TC and its potential intermediates. The results suggested that the excitotoxicity of intermediates generally decreased relative to the pristine TC. Finally, we propose a plausible enhancement mechanism of photocatalytic degradation and sterilization. This work sheds a new light on the design of novel full-spectrum responsive Z-scheme heterojunction for environmental remediation.

Enhancement of visible light adsorption and photocatalytic degradation activity of organic dye by coating semiconducting TiO2 shell on plasmonic Au particles

The plasmonic effect enhances light absorption in semiconductor photocatalysts, while the noble metal-semiconductor interface promotes charge carrier transfer and separation, boosting photocatalytic activity. However, current methods for synthesizing metal-core TiO2-shell nanoparticles face challenges, such as keeping stable and preventing aggregation. This study presents a simple and moderate synthesis method for Au@TiO2 core-shell nanoparticles, enabling precise control over the TiO2 shell thickness and stable photocatalytic performance. Various characterization techniques were employed to assess the optical and structural properties of the synthesized Au@TiO2 core-shell nanostructures. The results demonstrated that increasing the Au core concentration led to a gradual decrease in TiO2 shell thickness. The adsorption properties and photocatalytic degradation efficiency of the synthesized Au@TiO2 core-shell nanostructured catalysts were thoroughly examined, particularly focusing on their performance with methyl orange (MO) and methylene blue (MB). Au@TiO2 achieved excellent adsorption performance for MO, with a maximum capacity of 231±6 mg/g. Furthermore, Au@TiO2 exhibited higher photocatalytic degradation activity of both MO and MB than pure TiO2. The mechanism study indicated that it attributed to enhanced visible light absorption, reduced bandgap, and higher valence band energy. Additionally, the Au@TiO2 catalysts showed good cyclic stability, making them promising for future applications. This research offers insights into designing efficient photocatalysts, addressing existing synthesis challenges, and contributing valuable references for future advancements.

Band Gap Engineering of Spin-Coated <i>α</i>-Fe<sub>2</sub>O<sub>3</sub> for Solar Water Splitting Utilizing a Facile Zinc Doping Route

Iron oxide (hematite, α-Fe2O3) is an earth-abundant material having a favorable band gap for solar energy harvesting by producing Hydrogen (H2) by photoelectrochemical (PEC) water splitting. Although Fe2O3 has a valence band maximum (VBM) more positive than the water oxidation potential in the normalized hydrogen energy scale (NHE), it can not be used as a photocathode because of the more positive conduction band minima (CBM) than the reduction potential of the electrons required for the hydrogen evolution reaction (HER). This paper reports the band gap engineering of Fe2O3 by doping it with Zinc (Zn) through a facile way to modify its CBM and VBM to enable it to work as an ideal and efficient photocatalyst. One-pot synthesis of α-Fe2O3 doped with Zn was achieved by spin-coating a precursor solution prepared with FeCl2 and Zinc acetate (Zn(CH3COO)2.2H2O) on fluorine-doped tin oxide (FTO) or glass substrates. The films were then annealed in air at around 450 °C. The surface morphology and the crystal structure of the Fe2O3 were studied using SEM (Scanning Electron Microscope) and XRD (X-ray diffractometer). The UV-VIS spectrophotometry and spectroelectrochemistry (SEC) determined the band energies of α-Fe2O3 and Zn-doped α-Fe2O3. The band gap and CBM of pristine α-Fe2O3 were found to be -2.09 eV and -5.31 eV vs. EVAC, whereas the band gap and CBM of Zn-doped α-Fe2O3 were -1.96 eV and -4.3 eV vs. EVAC respectively. The outcome of the photoelectrochemical study shows that α-Fe2O3 doped with Zn can have a reduced band gap with more negative CBM than the H+/H2 reduction potential that efficiently ensures both oxygen and hydrogen evolution reaction.

Functionalization of single-walled aluminum nitride nanotube with amino acids using the first principle's study

In this study, we investigate the functionalization of aluminum nitride nanotube (AlNNT) with amino acids (Phenylalanine, Arginine, and Glutamine) using first-principle density functional theory (DFT) calculations. DFT methods were applied to model the interactions between amino acids and AlNNT, exploring the structural and electronic features of the functionalized systems, and examining various aspects of the structures, including their geometry and electronic properties, such as bond lengths, bond angles, total energy, formation energy, band structure, chemical potential, density of states (DOS), projected density of states (PDOS), charge transfer, and electron difference density. The (5, 5) AlNNT exhibits an energy bandgap value of 3.31 eV, implying its semiconducting nature. Furthermore, the pure system's chemical potential was -4.12 eV. The DOS examination shows that the pristine system's band structure profile and energy states match well. Notably, the valence band displays a more pronounced level of energy hybridization compared to the conduction band, which is reflected in the band structure. Functionalization of AlNNT with amino acids enhances the p character and polar covalency, thereby increasing the percentage ionic character and Gibb's free energy of solvation which are essential parameters to determine the aqueous solubility.

How to choose proper electron acceptor groups for highly efficient copper electrolyte-based dye-sensitized solar cells?

A better understanding of electron-accepting groups (EAGs) is important for the development of potentially efficient dyes. Density functional theory (DFT) and time-dependent DFT were employed in this study to investigate a variety of dyes derived from XY1b (11.8 %) in conjunction with prominent EAGs including 2-cyano-3-phenylacrylic acid (CPA), 2-cyano-acrylic acid (CA), and benzoic acid (BA). Various critical parameters pertaining to short-circuit current density (Jsc) and open-circuit photovoltage (Voc) were calculated, including light-harvesting ability, conduction band energy shift, dye-[Cu(tmby)2]2+ interaction, dye aggregation, and charge recombination, in order to illustrate the advantages and limitations of these EAGs. The findings indicate that dyes based on CA demonstrate a redshifted absorption spectrum, stronger electronic coupling with TiO2 conduction band, extended excited state lifetime, and enhanced dye regeneration driving force, resulting in higher Jsc compared to CPA and BA-based dyes. Regarding Voc, CA-based dyes show an increased conduction band energy shift due to their larger vertical dipole moment and reduced charge recombination with [Cu(tmby)2]2+. Additionally, it is suggested that future studies on structure–property relationships should prioritize identifying the optimal dye conformation, as it significantly influences adsorption configuration and vertical dipole moment. Overall, among the commonly utilized EAGs, CA stands out for its ability to enhance Jsc, Voc, and adsorption stability over CPA and BA-based dyes.

Slowing down the hot electron cooling to activate near-infrared photocatalytic activity in potassium/carbon co-doped polymeric carbon nitride

The research on hot electron cooling in photocatalysis has been neglected. Here, taking polymeric carbon nitride as an example, a potassium/carbon (K/C) co-doping strategy is proposed to slow down hot electron cooling. The K/C co-doping reduces the specific arrangement and overlap of electronic band structures, and decreases the degeneracy of conduction band energy levels, thus exciting phonon bottleneck effect to effectively suppress the relaxation of hot electrons by reducing the interaction between hot electrons and phonons. Our work benefits to improve the efficiency of photocatalytic energy conversion.

Recent advances in cadmium sulfide (CdS)-based photocatalysts

Organic compounds from different industries produce a range of problematic pollutants in wastewater. Cadmium sulfide (CdS) based photocatalyst as a typical photocatalytic material, due to its high efficiency and stability, shows great potential in the field of environmental restoration, which has strong visible light absorption, suitable band energy level and excellent electron charge transport performance. Research on degradation of organic pollutants using cadmium sulfide (CdS) based photocatalyst has made significant progress. In order to improve the rate and ability of cadmium sulfide (CdS) based photocatalyst to degrade pollutants, this paper introduces various strategies to modify the shape and structure of photocatalyst to improve its performance. In addition, the reaction conditions were optimized, and the mechanism of photocatalytic degradation was discussed. In conclusion, the research of cadmium sulfide based photocatalysts provides valuable insights for the degradation of organic pollutants and offers hope for future application in ecological environmental protection.

Detection of sleep arousal from STFT-based instantaneous features of single channel EEG signal.

Sleep arousal, a frequent interruption in sleep with complete or partial wakefulness from sleep, may indicate a breathing disorder, neurological disorder, or sleep-related disorders. These phenomena necessitate the detection of sleep arousals. Uses of deep learning methods to detect features inhibits the scope to understand the specific distinctive nature of the signals and reduces the interpretability of the model. To evade these inconsistencies and to improve the classification performance of the sleep arousal detection model, a model has been proposed in this study on the prospect of understandable features that are useful in detecting sleep arousals. 
Approach: Time-frequency analysis of the electroencephalogram (EEG) signals was performed using Short-Time Fourier Transform (STFT). From the STFT coefficients, the spectrogram and instantaneous properties (frequency, bandwidth, power spectrum, band energy, local maxima, and band energy ratios) were investigated. From these properties, instantaneous features were generated by statistical analysis. Additive feature sets and reduced feature sets, formed by adding features successively and reducing features using the analysis of variance test respectively, were subjected to a tri-layered neural network classifier to evaluate the capability of the features to detect sleep arousal and normal sleep segments. 
Main results: The reduced feature set (Set 6) has proved to be efficacious in facilitating superior classification performance metrics (accuracy, sensitivity, specificity, and AUC of 89.14%, 83.52%, 89.49%, and 93.84% respectively). 
Significance: This efficient model can be incorporated with an automatic sleep apnea detection system where the estimation of hypopnea requires the detection of sleep arousal.
&#xD.

The application of matching pursuit spectral blueing in post-stack seismic frequency enhancement

The calculation of the spectral blueing operator in the traditional spectral blueing method has singularity, which leads to poor performance in post-stack seimic frequency expansion. To this end, a frequency spreading technique based on matching pursuit (MP) and spectral blueing is proposed. Through time–frequency analysis processing, it is shown that the seismic signal extracted by matching tracking method has good stability and higher resolution. The specific process of the method in this paper firstly uses the matching tracking method to accurately divide the post-stack seismic data into multiple frequency-division seismic bodies; then, in the process of calculating the spectral blueing ization operators for each frequency band, the weighting idea is used to calculate the weights of the optimized spectral blueing ization operators for each frequency band based on the differences in energy in different frequency bands; finally, the optimized spectral blueing operator is convolved with seismic reflection coefficients to obtain high-resolution seismic data. The actual test results of poststack seismic data have proven that the frequency raising method proposed in this paper is superior to the traditional spectral blueing ization algorithm, greatly improving the high-frequency component information of poststack seismic data. After frequency extension, there are more seismic events and higher resolution. Finally, the practicability and rationality of the seismic data after frequency extraction are verified by a series of operations such as attribute extraction, well seismic calibration and inversion.

Localization and other properties of electronic states in a semiconductor revealed by their response to surface doping and band-bending potential

Using photoelectron spectroscopy (PES), we study InAs(001) and InAs(110) surfaces, doped with Te atoms to induce strong band-bending phenomena and a formation of two-dimensional electron gases (2DEGs). The band structure of the 2DEGs as well as the coexisting 3D bulk electronic structure are investigated. We discuss several schemes to estimate the band-bending potentials at surfaces by PES methods, appropriate in different situations, e.g. in the presence of a significant band tailing. We use the Schroedinger–Poisson scheme as well as the Thomas–Fermi method to model the band-bending potential profiles and the 2DEG band energies. For the InAs crystal we find that the valence bands investigated with PES closely follow the band-bending potential which evidences that valence electronic states are localized to within few nm. In contrast, the conduction band is entirely insensitive to the band-bending potential, evidencing that the extent of electronic states within this band is at least 103nm.

A novel nanoscale FD-SOI MOSFET with energy barrier and heat-sink engineering for enhanced electric field uniformity

This paper aims to present a novel method to mitigate the undesirable issues associated with short-channel-effects (SCEs) and the critical lattice temperature of a fully depleted silicon-on-insulator (FD-SOI) MOSFET in the nanoscale regime. The proposed approach is based on simultaneously merging the energy barrier and heat-sink engineering simultaneously. Hafnium oxide as a high-k dielectric inside the channel region around the drain region is embedded to redistribute the band energy resulting in the enhancement of the energy barrier. This reformation of the band profile reduces variations in the channel depletion charge volume percentage caused by the drain voltage, thereby mitigating short-channel effects (SCEs). In order to promote effective thermal conduction, a portion of the buried oxide is replaced by doped P-type silicon which acts as an effective heat-sink. The devices under the investigation have been simulated using SILVACO software, considering the comprehensive physical models. Drain-Induced Barrier Lowering (DIBL), leakage current, Ion to Ioff ratio, subthreshold swing, hot carrier effect and lattice temperature as the essential parameters have been successfully improved for the proposed device in comparison to the conventional device.

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.

Enhanced Electro‐Resistance and Tunable Asymmetric Depolarization Behavior in Hf0.5Zr0.5O2 Ferroelectric Tunnel Junction by Bottom Oxide Interfacial Layer

AbstractElectro‐resistance (ER) plays a crucial role in the application of hafnia‐based ferroelectric tunnel junctions (FTJs), pivotal devices widely acknowledge for their potential in non‐volatile memory and neuromorphic networks. Leveraging atomic layer deposition (ALD) enhances the flexibility in fabricating bilayer FTJs by combining a ferroelectric layer with another oxide layer. Introducing additional layers is necessary to achieve a sufficient storage window for implementing intriguing functions, albeit at the risk of increased depolarization field strength. Hence, selecting a suitable inserted layer becomes paramount. In this study, a novel strategy to enhance the performance of Ge‐based Hf0.5Zr0.5O2 FTJs is presented by incorporating bottom interfacial layers (ILs) with distinct band energy characteristics. The optimized FTJs exhibit significantly improved endurance, lower coercive voltage, and enhanced retention properties. Notably, an intriguing asymmetric retention behavior driven by the imprint field (Eimp) is observed, which can be mitigated by integrating TiO2 ILs. Most importantly, an effective method to manipulate depolarization behavior in hafnia‐based devices through ILs is introduced, leading to enhanced non‐volatility and synaptic behavior in FTJs.

Impact of Different π-Bridges on the Photovoltaic Performance of A-D-D'-D-A Small Molecule-Based Donors.

Three small donor molecule materials (S1, S2, S3) based on dithiophene [2,3-d:2',3'-d']dithiophene [1,2-b:4,5-b']dithiophene (DTBDT) utilized in this study were synthesized using the Vilsmeier-Haack reaction, traditional Stille coupling, and Knoevenagel condensation. Then, a variety of characterization methods were applied to study the differences in optical properties and photovoltaic devices among the three. By synthesizing S2 using a thiophene π-bridge based on S1, the blue shift in ultraviolet absorption can be enhanced, the band gap and energy level can be reduced, the open circuit voltage (VOC) can be increased to 0.75 V using the S2:Y6 device, and a power conversion efficiency (PCE) of 3% can be achieved. Also, after developing the device using Y6, S3 introduced the alkyl chain of thiophene π-bridge to S2, which improved the solubility of tiny donor molecules, achieved the maximum short-circuit current (JSC = 10.59 mA/cm2), filling factor (FF = 49.72%), and PCE (4.25%). Thus, a viable option for future design and synthesis of small donor molecule materials is to incorporate thiophene π-bridges into these materials, along with alkyl chains, in order to enhance the device's morphology and charge transfer behavior.

Structural electronic and thermodynamic properties of CdX(X: S, Se, and Te) cadmium chalcogenides compound

The structural and electronic properties of (CdS, CdSe, and CdTe) compounds in rock-salt, zinc-blend, and wurtzite crystal structures were calculated using ab initio calculation. In addition to these properties, the thermodynamic properties were added advantage to clarify their comportment as temperature variation. Under the context of density functional theory DFT, the calculations were carried out using the full potential linearized augmented plane wave FP-LAPW approach. The generalized gradient approximations GGA-PBE established by Perdew-Burke-Ernzerhof and the local density approximation LDA and modified Bucke Jhonson have both been employed for the exchange-correlation energy and related potential MBJ. The results show that the zinc-blend phases were the stable crystal structure for all compounds. The lowest direct band gap is found in the B3 phase for CdX, close to the experimental value. The values of band energies of CdS, CdSe, and CdTe were estimated to be 2,463 eV, 1,76 eV, and 1,532 eV, respectively. In general, this work fits well with other experimental and theoretical results. The quasiharmonic Debye theory is used to determine the impact of temperature and pressure on thermodynamic properties. This includes the calculation of pressure and temperature dependence, as well as the analysis of how heat capacity, thermal expansion, and the Debye temperature are affected by these variables.