Changes In Electronic Properties Research Articles

Hydrogen adsorption on zinc-terminated ZnO(0001) surface at varying coverages and its effects on electronic and optical properties: a DFT+U study

Abstract Spin-polarized density functional theory implementing Hubbard corrections (DFT + U) were utilized to study H adsorption of different coverages on Zn-terminated ZnO(0001) surface. Changes in electronic and optical properties were observed upon H adsorption of varying coverages, namely with 0.25 monolayer (ML), 0.50 ML, 1 ML, and 2 ML coverage. In terms of surface structure, H atoms were found to adsorb on top of Zn forming Zn–H bond lengths ranging from 1.54–1.73 Å for certain coverages. On the other hand, O–H bond length values are 2.41 Å and 2.37 Å for 0.50 ML and 2 ML coverage respectively. Additionally, for 0.50 ML, the most stable configuration is when one H atom adsorbs on top of Zn and the other near the hollow site. At low coverage (0.25 ML and 0.50 ML), H prefers to interact with topmost layer Zn atoms resulting to shifts in the electronic bands relative to the pristine surface’s. In addition, at high coverage (1 ML and 2 ML), shifting of bands are observed and are mainly guided by Zn–H atom interaction for 1 ML and weak H–O atom interaction for 2 ML. The observed decrease in band gap as the coverage was increased from 1 ML to 2 ML is supported by the red shift in the absorption plot. However, for low H coverage adsorption, the optical plots deviate due to emergence of flat bands. Changes in electronic properties such as shifts in conduction band minimum and decrease in measured band gap occur as guided by the interaction of adsorbed H atoms with the surface atoms and are supported with obtained optical plots. These findings present the tunability of Zn-terminated ZnO(0001) polar surface properties depending on H coverage.

Changes in electronic structure within NiSx (0.60 < x < 1.53) compound series

In this article, changes in electronic properties of NiSx series of films with different sulfur content (x = S/Ni) are studied using X-ray (XPS) and ultra-violet (UPS) photoelectron spectroscopy techniques. NiSx (0.60 < x < 1.53) films are synthesized on native oxide of Si(111) substrates via reactive deposition of Ni and S in an ultra-high vacuum chamber by varying the sulfur pressures and substrate temperatures. The binding energy (BE) of Ni2p3/2 core level, the separation between the Ni2p3/2 main peaks and satellite peaks, and the Ni3d valence band binding energies are all found to vary nearly linearly with the sulfur content in NiSx series of compounds, suggesting a direct dependence of Ni electronic charge on the sulfur content. The shift of the Ni3d and S3p states (to higher and lower BE, respectively) with an increase in the S content provides experimental confirmation of the theoretical prediction previously reported (Wen et al., 2020) [1]. All NiSx films showed density of states (DOS) at the Fermi level, indicating their metallic nature. The Ni2p3/2 binding energy shift of NiSx films are much smaller than that of oxide-based compounds, confirming the significantly more covalent nature of the sulfides. NiSx film grown on Si (111) substrate showed nickel silicide interface formation. This study provides information on the growth and trends in the electronic properties of NiSx relevant for their applications in catalysis, energy storage, and electronic devices.

Unraveling the influence of oxygen vacancy with and without replacement on Cu&lt;i&gt;2&lt;/i&gt;O: A DFT Study

This study delves into the structural and electronic effects of oxygen vacancies in Cu2O using density functional theory (DFT) enhanced with Hubbard U corrections (DFT+U). A 3x2x1 supercell of Cu2O was employed. The study meticulously investigates the removal of 1, 2, and 3 oxygen atoms, analyzing the ensuing changes in both structural stability and electronic properties, with particular emphasis on the band gap.The structural analysis revealed that oxygen vacancy formation induces significant modifications in Cu-O and Cu-Cu bond lengths, with elongations observed around the vacancy sites in which the Cu-Cu bond length decreased to 2.4035 Å, compared to 3.0066 Å in the pristine structure. The structural distortion followed the Jahn-Teller effect, leading to the formation of isolated units and transformation in bond angles. The introduction of oxygen vacancies without replacement (WOR) caused significant distortions in the Cu2O lattice, which were more pronounced with increasing vacancy concentration. The Cu-O bond length increased from 1.8492 Å in the pristine structure to 1.9840 Å in the single vacancy configuration. However, in the oxygen vacancies with replacement (WR) the Cu-Cu bond length increased slightly to 3.0218 Å, with the Cu-O bond length expanding to 1.8505 Å. The band structure analysis indicated a decrease in the band gap with increasing vacancy concentration. The pristine Cu2O exhibited a band gap of 1.67 eV as calculated, which was increased to 1.97 eV with a single vacancy and 1.16 eV with two vacancies, reflecting the significant impact of oxygen vacancies on the material’s optoelectronic properties. The findings underscore the critical role of oxygen vacancies in modulating the structural and electronic properties of Cu2O, providing insights that are pivotal for optimizing its performance in applications like photocatalysis and solar cells.

Gas sensitivity evaluation of decomposition gases in environmentally friendly insulating devices (C4F7N/CO2) (Chromium cluster-modified BNNTs surface interface at the atomic scale)

Under the global trend of green development, the research and development of environmentally friendly gas-insulated electrical equipment and the associated technical issues in the power systems industry have become important research topics. This study investigates the monitoring technology for decomposition gases (CO, C2F6, and COF2) under insulation defect conditions in environmentally friendly GIS equipment based on the green insulating gas mixture C4F7N/CO2. Initially, chromium clusters (Crn, n = 1–4) were used to modify one-dimensional boron nitride nanotubes (BNNTs), describing the changes in semiconductor electronic properties and magnetism at the microscopic interface. Interestingly, the electronic properties of the system changed significantly after modification, with increased electron mobility and enhanced conductivity. Subsequently, adsorption tests were conducted on three potential target gases, revealing that Cr-BNNT exhibited excellent adsorption for COF2, with an adsorption energy reaching -9.555 eV. This indicates its potential as a clean material for addressing COF2 (toxic) and CO leaks. Lastly, and most importantly, in the assessment of sensing performance, it has been discovered that Cr-BNNT holds promise as a gas sensor for C2F6. Furthermore, to meet diverse sensing requirements and environmental conditions, Cr3-BNNT and Cr4-BNNT have demonstrated potential as sensor array materials for the detection of CO (300 K, 0.145 μs) and COF2 (500 K, 3 min) gas concentrations, respectively. Our study contributes to the advancement of novel eco-friendly insulating gases and explores the use of new materials for monitoring the insulation performance and condition assessment of environmentally friendly GIS equipment.

Moisture‐resistant nitroaromatic explosive gas sensor based on hydrophilic pentiptycene polymer

AbstractThe detection of explosive materials, particularly nitroaromatic compounds such as 2,4,6‐trinitrotoluene (TNT), is critical for public safety and national security. Existing detection methods often require complex instrumentation, limiting their applicability for real‐time or in‐field use. Fluorescent sensors, which offer rapid and sensitive detection through fluorescence quenching, present a promising alternative. This study evaluates the performance of two pentiptycene‐based polymers, P‐1 and P‐2, in detecting explosive vapors, with a specific focus on their behavior under high‐humidity conditions. P‐2, modified with triethylene glycol groups, demonstrated significantly increased hydrophilicity compared to the commonly studied P‐1, as confirmed by contact angle measurements. Spectroscopic analysis revealed a blue shift in P‐2's UV–Vis absorption and photoluminescence spectra, indicating electronic property changes due to structural modifications. The enhanced hydrophilicity of P‐2 enabled it to maintain stable sensing performance under moist conditions, showing less than a 10% reduction in sensitivity, compared to the 20% decrease observed in P‐1. This superior moisture resistance suggests that P‐2 is a more robust and practical sensor for explosive detection in environments with variable humidity levels.

Adsorption of eco-friendly insulating gas C4F7N on PdSe2 monolayer surface: A first-principles study

Heptafluoro-isobutyronitrile (C4F7N) is a novel environmentally friendly insulating and arc extinguishing gas utilized as a replacement for SF6 in gas insulated equipment (GIE). Nevertheless, the potentially hazardous decomposition byproducts of C4F7N resulting from sudden equipment failure may jeopardize the normal operation of GIE and the physical well-being of the operator. In this paper, using the first principles study the adsorption behavior of four common C4F7N decomposition gases (CF4, COF2, CF3CN, C2F5CN) on PdSe2 monolayer, and explore the adsorption mechanism of PdSe2 monolayer on C4F7N decomposition gas. The results show that the PdSe2 monolayer interacts with the four decomposition gases by physical adsorption mechanism, in which the PdSe2 monolayer causes the largest change in electronic properties and maximum work function (0.15 eV) near the Fermi level before and after adsorption of C2F5CN, indicating a strong interaction between C2F5CN and PdSe2 monolayer. The sensitivity of PdSe2 monolayer to C2F5CN was up to 68.61 %. Therefore, PdSe2 monolayer has the potential of selective detection of C2F5CN gas sensing materials, and the findings in this paper provide theoretical guidance for the development of PdSe2 monolayer gas sensing sensors for monitoring C4F7N insulation equipment.

Nonlinear optical parameters and electronic properties of plasma polymerized methyl acrylate thin films

Plasma polymerized methyl acrylate (PPMA) thin films were fabricated on a borosilicate glass substrate at a plasma power of 28 W to study nonlinear optical parameters and electronic properties. X-ray Diffraction analysis confirmed the amorphous nature of the PPMA films, while Attenuated total reflectance Fourier transform infrared spectroscopy indicated monomer fragmentation due to plasma polymerization. Field emission scanning electron microscope images of the films display a water wave-like structure. PPMA films demonstrated thermal stability up to approximately 574 K in both N2 and air environments. The values of direct band gap energies increase from 3.30 to 3.41 eV with increasing film thicknesses, whereas the Urbach energy values show in an opposite manner. The Wemple-DiDomenico model was employed to analyze both the oscillator energies ranging from 5.54 to 6.44 eV and the dispersion energies ranging from 10.56 to 12.89 eV. The static linear refractive index showed typical dispersion behavior, with film thickness conforming to Moss's rule. The nonlinear refractive index and 2nd and 3rd order nonlinear susceptibilities decrease with increasing the studied films. The lattice dielectric constant values exceeded the high-frequency dielectric constant, indicating the presence of lattice vibrations and free carriers. Electronic parameters are fluctuating with increasing film thickness. The observed changes in nonlinear optical parameters and electronic properties highlight the potential of PPMA films for applications in photovoltaic and optoelectronics.

Exploring changes in structural, electronic and elastic properties of TiO2 under pressure: A DFT investigation

Titanium dioxide (TiO2) is a semiconductor material that widely used in numerous applications due to its exceptional physical and chemical properties. This study explores the structural, electronic and elastic properties of TiO2 phases in rutile, anatase and brookite under hydrostatic pressure up to 100 GPa. At 0 GPa, the computed lattice parameters and volumes align closely with experimental data. The band structure reveals that rutile and brookite exhibit direct band gaps while anatase shows an indirect band gap. Elastic properties including bulk modulus, shear modulus, Young’s modulus, Cauchy pressure, Pugh ratio and Poisson’s ratio were calculated using the Voigt-Reuss-Hill approximation. Our findings confirm the mechanical stability of all TiO2 phases and offer insights that align with existing theoretical and experimental data. These findings provide a comprehensive understanding of behavior of TiO2 under high-pressure condition which is crucial for optimizing its applications in various fields such as photocatalysis and solar cells.

Exploring the effects of the alkaline earth metal cations on the electronic structure, photostability and radiation hardness of lead halide perovskites

The growing interest to the application of perovskite solar cells (PSC) in aerospace requires great attention to the design of new absorber materials with enhanced photostability and radiation hardness. We addressed this challenge through the B-site engineering by partial replacing of Pb2+ in the complex halides with Ca2+, Sr2+, and Ba2+. Change in the material electronic properties suggests the incorporation of the substituent cations in the perovskite lattice. However, when the loading of alkaline earth halides is high, they tend to segregate to the film surface and grain boundaries. The modification of MAPbI3 and Cs0.12FA0.88PbI3 by replacing a 1% of Pb2+ with alkaline earth metal cations resulted in improvements in the photostability and radiation hardness under exposure to gamma rays and electrons beam. Depending on the material formulation, it was possible to mitigate the photochemical and radiation-induced Pb0 formation and the univalent cation phase segregation. The best of the designed perovskite absorbers could successfully tolerate high doses of gamma rays (5.5 MGy) and electron fluences (3 × 1016 e/cm2), thus outperforming significantly the non-modified material. These findings feature the incorporation of alkaline earth metal cations as a promising approach for the development of PSC with enhanced radiation hardness for aerospace applications.

Study on interface characteristics and electron spin manipulation of two-dimensional [formula omitted] (001) heterostructures

Among numerous strongly correlated electron materials, cobalt ions in perovskite oxide SrCoO3 (SCO) possess rich valence states, playing a crucial role in determining the functionality of the material. Meanwhile, thin film preparation techniques such as epitaxial growth and pulsed laser deposition have accelerated the research progress of two-dimensional SCO films. In this study, we primarily investigate the interface characteristics and electron spin of two-dimensional SrCoO3/LaAlO3 (SCO/LAO) (SCO/LAO) (001) heterostructures using density functional theory, revealing the influence of atomic layer thickness and doping on the heterostructure. Our research results indicate that SCO/LAO heterostructures exhibit metallic behavior and ferromagnetism, and doping with oxygen vacancies and Nb2+ ions leads to significant changes in electronic properties and magnetism of the heterostructure. These findings provide insights for the experimental synthesis of two-dimensional heterostructures and suggest that two-dimensional SCO/LAO (001) heterostructures possess rich interface properties with tremendous potential applications in electronic devices.

Adsorption and sensing potential of tungsten (W) doped beta tellurene (β-Te) monolayer towards nitrogen oxides: A first principle study

Nitrogen oxides play a significant role in various biomedical conditions, including respiratory disorders, asthma, and cardiovascular problems, underscoring the urgent need for sensitive and selective devices in biomedical applications. This study offers a comprehensive analysis of the sensitivity of β-tellurene doped with 2.22 % tungsten to nitrogen oxides (NO, NO2, and N2O). Site-specific doping of tellurene with tungsten reduces the band gap and introduces magnetization in β-tellurene. The strong adsorption energies observed for NO, NO2, and N2O at site A (-2.45 eV, -2.39 eV, and -2.80 eV, respectively) suggest that W-doped β-Te monolayers are promising candidates for gas storage for these compounds. Conversely, weaker adsorption energies for the same gases at site B (-0.74 eV, -1.74 eV, and -0.09 eV) highlights the importance of doping location. The adsorption energy values at site B indicate that W-doped β-Te monolayers have potential as sensing materials for NO and as adsorbents for NO2 gas. Conversely, the weak adsorption energy for N2O at the B site demonstrates its non-interacting behaviour with the W-doped β-Te monolayer. Additionally, the negligible change in electronic properties and minimal charge transfer suggest that this configuration is unsuitable for N2O storage and sensing. The spin-resolved current-voltage characteristics of doped tellurene reveal distinct behaviors influenced by gas molecule adsorption. Overall, these findings underscore the potential of W-doped tellurene as a site-specific material for the adsorption and sensing of targeted gases.

Change in nonlinear optical response of C24 nanocage upon doping with lithium based superalkalis

Density functional theory (DFT) calculations are used to analyze the change in nonlinear optical (NLO) response, electronic and geometric properties of the Li based superalkalis doped C24 nanocage. It was observed that the adsorption of Li4N, Li3O and Li2F superalkalis on C24 nanocage results in thermodynamically stable isomers (A-F). The energy gap between the highest occupied and the lowest unoccupied molecular orbitals (GH-L) is reduced after superalkalis doping on carbon (C24) nanocage. Density of states spectra depict the strong contribution of superalkalis in HOMOs of the considered complexes. Natural bond orbital (NBO) charge analysis showed that the charge is being transferred from superalkali toward C24 nanocage. The values of polarizability (α o ) and hyperpolarizability (β o ) showed that doping of superalkalis on C24 has a significant effect on its NLO response, resulting in a considerable increase in values of α o and β o . Li4N@C24 isomer E showed the highest β o value of 6470.74 au. Time dependent density functional theory (TD-DFT) calculations are implemented to analyze the absorption spectra. This research provides unique and highly efficient superalkalis doped C24 isomers for their applications in future electronic devices.

Adsorption behavior of HFCO and COF2 gasses on pristine, Al-doped, and N-doped (8, 0) single-wall carbon nanotubes and pristine aluminum nitride nanotube: A first-principles study

The detection of organic pollutants in the environment is crucial due to their significant impact on human health. Formyl fluoride (HFCO) and carbonyl fluoride (COF2) are toxic gasses that contribute to stratospheric ozone depletion. To explore a potential sensor material for these compounds, the adsorption properties of HFCO and COF2 on pristine (8, 0) single-walled carbon nanotubes (SWCNTs), aluminum-doped SWCNTs (Al-SWCNTs), nitrogen-doped SWCNTs (N-SWCNTs), and aluminum nitride nanotube (AlNNTs) were investigated using density functional theory (DFT) calculations. Obtained structural and electronic results reveal no significant after HFCO and COF2 adsorption on pristine SWCNT. However, the conductivity and polarizability of Al- SWCNT increases throw HFCO and COF2 adsorption. It was shown that this adsorption strongly depends on molecular orientation toward SWCNT. Structural and electronic findings show that studied molecules undergoes a physical adsorption to N- SWCNT. However, AlNNT was also found to show significant changes in structural and electronic properties after HFCO and COF2 adsorption. This adsorption leads to a significant (nearly 45%) reduction in the HOMO-LUMO gap of AlNNTs. Therefore, it is proposed from this study that Al-SWCNTs and AlNNTs are promising candidates for HFCO and COF2 gas sensors. Moreover, AlNNTs exhibit intrinsic detection capabilities without structural manipulation via doping which makes AlNNTs particularly attractive for sensor applications. Moreover, the capability of AlNNT without manipulating makes this nanotube a good and easy made candidate for these compounds adsorption.

The First-Principles investigation of sensing and removal applications of nitrobenzene using pristine and Sc decorated B9N9 nanoring

Nitrobenzene (NB), an aromatic organic compound widely used in various industries, has several environmental risks. Due to its risks, reliable sensing mechanisms are crucial. In the present work, we investigated the potential of the pristine and Sc decorated B9N9 nanoring as a sensor for detection of the toxic NB molecule using density functional theory (DFT). We have analyzed the structural parameters, adsorption energy (Ead), highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), HOMO-LUMO gap, density of states (DOS) spectra, Mulliken charge transfer, dipole moment, IR spectra, non-covalent interactions (NCI) iso-surfaces, recovery time (τ) and work function (φ) before and after the adsorption of NB onto pristine and Sc decorated B9N9 nanorings. Our analysis revealed that the NB interacted optimally with the pristine B9N9 nanoring, as evidenced by changes in electronic properties and Ead value of −0.58 eV. However, the Sc decorated B9N9 nanoring indicated a strong interaction with NB with Ead of −4.09 eV at a proximal distance of 2.12 Å. Furthermore, our study demonstrated that the pristine B9N9 nanoring could be used as both an “electronic sensor” and “φ-type sensor”. Additionally, to esteem rapid recovery for practical feasibility, we calculated τ for both the pristine and Sc decorated B9N9 nanoring. The short τ of the pristine nanoring indicates its suitability as NB sensor. In contrast, the longer τ of the Sc decorated nanoring suggests its applicability for NB storage or its removal from the surroundings. Overall, our findings underscore the potential of pristine B9N9 nanoring as effective NB sensor and removal. We hope that our study will assist experimentalists to develope a reliable B9N9 nanoring based sensor for the detection of NB molecules.

Strain-induced changes of electronic and optical properties of Zr-based MXenes

Zr-based MXenes recently attracted attention because of its experimental preparation showing temperature stability, mechanical strength, and promising energy, sensoric, and electrochemistry applications. However, necessary theoretical predictions at a precise/predictive level are complicated due to essential excitonic features and strong electron correlation (i.e., a necessity to go beyond standard density functional theory, DFT). Contrary to the prevailing focus on oxygen-terminated MXenes and standard predictions of other Zr-based MXenes as conductors, based on the hybrid DFT and GW many-body perturbational theory, we were able to find seven different semiconductors (five of them for their equilibrium geometry and two others under slight tensile biaxial strain) in the case of two- and three-layered Zr2CT2 and Zr3C2T2 configurations with various terminations (T = O, F, S, Cl). We observed semiconductor-to-conductor transition induced by strain in the majority of such Zr-based MXenes at an experimentally achievable strain range. Furthermore, using the Bethe–Salpeter equation (BSE), we demonstrated that selected semiconducting Zr-based MXenes possess high optical absorption efficiency (20%–30%) in the visible light range, underscoring their potential in photonic applications. The high sensitivity of Zr-based MXenes to external conditions and functionalization combined with the thermal stability makes the materials promising for applications at operational temperatures in electronic and optical technologies.

Tracking Cation Exchange in Individual Nanowires via Transistor Characterization.

Cation exchange is a versatile method for modifying the material composition and properties of nanostructures. However, control of the degree of exchange and material properties is difficult at the single-particle level. Successive cation exchange from CdSe to Ag2Se has been utilized here on the same individual nanowires to monitor the change of electronic properties in field-effect transistor devices. The transistors were fabricated by direct synthesis of CdSe nanowires on prepatterned substrates followed by optical lithography. The devices were then subjected to cation exchange by submerging them in an exchange solution containing silver nitrate. By removal of the devices from solution and probing the electrical transport properties at different times, the change in electronic properties of individual nanowires could be monitored throughout the entire exchange reaction from CdSe to Ag2Se. Transistor characterization revealed that the electrical conductivity can be tuned by up to 8 orders of magnitude and the charge-carrier mobility by 7 orders of magnitude. While analysis of the material composition by energy dispersive X-ray spectroscopy confirmed successful cation exchange from CdSe to Ag2Se, X-ray fluorescence spectroscopy proved that cation exchange also took place below the contacts. The method presented here demonstrates an efficient way to tune the material composition and access the resulting properties nondestructively at the single-particle level. This approach can be readily applied to many other material systems and can be used to study the electrical properties of nanostructures as a function of material composition or to optimize nanostructure-based devices after fabrication.

Adsorption mechanisms of heavy metal atoms As, Pb, and Zn on thermally activated palygorskite Si–O/Mg–O (200) surfaces: A first-principles calculations

Heavy metal pollution on air, water, and soil is an issue of increasing global concern. Adsorption is widely recognized as one of the most effective methods for removing heavy metal pollution. The adsorption mechanisms of As (Arsenic), Pb (Lead), and Zn (Zinc) atoms on thermally activated palygorskite Si–O (200) and Mg–O (200) surfaces were investigated using first-principles calculations based on DFT. The coverage dependence of the adsorption configurations and energies on the most stable adsorption sites was also analyzed. The bridge site was found to be the most stable adsorption site for As and Pb on the Si–O (200) surface, while the adsorption energy of Zn was ＜ 0.1 eV on the surface. The adsorption capacity order of the surface was As > Pb ≫ Zn. On the Mg–O (200) surface, the hollow site was the most stable site for three heavy metal atoms. The adsorption energies of them gradually decreased with increasing coverage, thus indicating the lower stability of surface adsorption due to the repulsion of neighboring heavy metal atoms. The adsorption capacity of the Mg–O (200) surface followed the order of As > Pb > Zn. Further exploration was performed on the changes in structure and electronic properties within the adsorption process by studying the lattice relaxation, Bader charge, and electronic density of states (DOS) of the thermally activated palygorskite (200)/heavy metal atoms system.

Computational systematic study of pressure driven changes in electronic, optical, elastic, mechanical, thermodynamic and thermoelectric properties of CaZrO3 for optoelectronic and thermoelectric applications

Calcium Zirconate Oxide (CaZrO3) was studied in this work for its electronic, optical, structural, thermoelectric and thermodynamic properties in the consistent external pressure from 0 to 100 GPa. The correlation functionals utilized have been Generalized Gradient Approximations (GGA) and Heyd-Scuseria-Ernzerhof (HSE03). The structure maintains its cubical structure for a maximum of 100 GPa, while the lattice parameters gradually decrease when exposed to external pressure. Band structure are seen an indirect band at 0–40 GPa whereas direct band at 60–100 GPa (4.737–4.629 eV). To further comprehend the band gap, decrease with the estimated partial densities of states (PDOS) for bulk CaZrO3 for Ca, Zr and O are also estimated. Optical properties such as absorption I(ω), complex optical conductivity σ (ω), complex dielectric function ε(ω), loss function L(ω), reflectivity R(ω) and complex refractive index n(ω) varies significantly with external pressure ranges from 0 to 100 GPa. Mechanical stability is only observed at pressures up to 0–100 GPa becomes stable according to elastic constants. According to Pugh's ratio, the compound is ductile at 0–100 GPa. Whereas Poisson ratio shows metallic bonding up to 100 GPa, our predicted findings show anisotropic nature. According to the thermoelectric properties, these phases could potentially beneficial for thermoelectric devices. Thermodynamic parameters with respect to both temperature and pressure, including heat capacity, thermal expansion, and Debye temperature, from 0 to 1000 K and 0–100 GPa. CZO has phonon density of states and dispersion are calculated along high symmetry directions. This structure is dynamically stable and all frequencies are in the positive phonon spectrum.

Charge transfer dynamics in graphene quantum dot-porphyrin derivative nanohybrids appraised via experimental and theoretical calculations

This article is designed to unveil the electronic and spectroscopic property changes of electron withdrawing/releasing group substituted porphyrins, in porphyrin-graphene quantum dot nanohybrids via experimental and computational calculations. Herein, amino, methyl, fluoro & nitro derivatives of meso substituted Tetraphenylporphyrin referred as TAPP, TMPP, TFPP & TNPP respectively, are synthesized from the corresponding benzaldehydes. Charge transfer dynamics of their nanohybrid systems with graphene quantum dots are investigated by electronic spectroscopy, steady state fluorescence and lifetime decay analysis. Negative Gibb's free energy change and dynamic quenching constants stipulate a photoinduced electron transfer with dynamic quenching mechanism within the nanohybrids under scrutiny. Further the computational calculations with the aid of optimized geometries, scatter plots and energy decomposition analysis reflect the same experimental observations. Both experimental and computational studies show that the electron withdrawing group substituted porphyrins have higher interaction with GQD than the electron releasing group substituted porphyrins.

Radiation-induced defects in the InGaN/GaN superlattice structure

With the molecular dynamics method, this paper investigates radiation-induced defects in the In0.16Ga0.84N/GaN superlattice structure (SLS) and the In0.04Ga0.96N/GaN SLS. In the temporal evolution of cascades, most of vacancies recombine with interstitials. The Monte Carlo simulations about the proportions of PKAs induced by 3 MeV protons were also considered in this work for calculating the weighted averages of surviving defects. For the In0.16Ga0.84N/GaN SLS irradiated by protons, around 82.6 percent of surviving vacancies are Ga vacancies while around 88.9 percent of surviving interstitials are Ga interstitials. For the In0.04Ga0.96N/GaN SLS irradiated by protons, around 87.3 percent of surviving vacancies are Ga vacancies while around 88.6 percent of surviving interstitials are Ga interstitials. N vacancies, N interstitials, and In vacancies also exist in irradiated InGaN/GaN SLS. Details about different types of defects are presented in this paper, which helps explain the microscopic mechanism of irradiated InGaN/GaN SLS. Since different types of defects have different influences on electronic and optical properties, simulations about the proportions of various defects in irradiated InGaN/GaN SLS help experimentalists find the effective factors of radiation-related changes in electronic and optical properties.