Journals
2026 EN
Panday Kashi Ram · Gaire Govinda · Regmi Nabin
+2 more
ABSTRACT Half Heusler (hH) materials are considered potential options for thermoelectric technologies, offering potential solutions to the growing global energy demand. This study investigates the electronic, lattice dynamics, mechanical, and thermoelectric properties of 18 VEC Bismuth based hH's NbRuBi, NbOsBi, and TaFeBi using density functional theory, and semiclassical Boltzmann transport theory. Due to the presence of heavier element bismuth, all calculations are performed with considering SOC. The compounds under study are thermodynamically, dynamically and mechanically stable. They exhibit semiconducting behavior with indirect bandgaps of 0.38, 0.27, and 0.86 eV for NbRuBi, NbOsBi, and TaFeBi, respectively. The charge transport parameters w.r.t. chemical potential ( μ $\umu$ ) and carrier concentration ( n $n$ ) were performed for different temperatures. At 1100 K, the maximum power factors ( P F $PF$ ) for p‐type carriers are found to be 73.59 μ $\umu$ Wcm −1 K− 2 $^{-2}$ for NbOsBi, 66.70 μ $\umu$ Wcm −1 K− 2 $^{-2}$ for NbRuBi, and 69.70 μ $\umu$ Wcm −1 K− 2 $^{-2}$ for TaFeBi. The room temperatureκ l $\kappa _l$ are found to be less than 12 Wm− 1 $^{-1}$ K− 1 $^{-1}$ . The combination of highP F $PF$ and lowκ l $\kappa _l$ in these compounds results an optimal p‐typez T > 1 $zT > 1$ , with NbRuBi achieving the highest value of 1.48 at 1100 K. Our study reveals that these materials have potential for high temperature thermoelectric applications and may attract experimental interest.
Journals
2026 EN
Chebouki Sonia · Nemiri Ouarda · Oumelaz Faycal
+8 more
ABSTRACT A comprehensive first‐principles investigation of the structural, optoelectronic, mechanical, and thermoelectric properties of wurtzite In x Al 1‐x N (0 ≤ x ≤ 1) alloys was performed using the linearized augmented plane wave (FP—LAPW) method within the Wien2K code. The equilibrium structural parameters including lattice constants a and c and their ratio c/a were calculated employing the Wu—Cohen generalized gradient approximation (WC—GGA), and showing excellent agreement with available experimental data, which confirms the reliability of the computational approach. The electronic behavior of wurtzite In x Al 1‐x N, modeled through the advanced nKTB—mBJ potential, with their calculated band gaps ranging from 5.54 to 0.87 eV confirm their semiconducting nature and tunability across a wide spectral range. Optical analysis reveals that the static dielectric constant (ε 1 (0)) ranges from 3.27 to 5.69, the refractive index varies between 1.89 and 2.38, and strong absorption occurs above energies (8.87–18 eV), indicating potential for UV—visible optoelectronic applications. The studied wurtzite In x Al 1‐x N alloys demonstrate mechanical stability with a brittle character, evidenced by B/G ratios ranging from 1.279 to 1.561 (<1.75), ν values between 0.19 and 0.236 (<0.25), and negative Cauchy pressures. Thermoelectric behavior was studied by applying Boltzmann transport theory as implemented in BoltzTrap, revealing ZT values close to 0.82 at higher temperatures, indicating strong potential for thermoelectric applications. The Slack model was applied to estimate lattice thermal conductivity, providing insights into phonon transport behavior and heat management in device applications.
Journals
2026 EN
Mahmud NahidAl · Zhang Tao · Sumona Farhana Bari
+2 more
ABSTRACT The paper provides a detailed exploration of piezoelectric transducers in the context of transmission and harvesting ultrasonic energy underwater through integrated theoretical study, finite element analysis, and experimental studies. The piezoelectric transducer is utilized in underwater wireless power transmission (UWPT) research and applications are commonly constructed in the form of a circular wafer. First, this paper demonstrates a way of analyzing maximum potential difference in different piezoelectric materials, such as PZT‐based and lithium niobates, in COMSOL Multiphysics software. The purpose of the following analysis is to identify the maximum potential difference obtained in the case where relative permittivity depends on the applied pressure. Second, frequency dependent impedance and efficiency have been determined by driving analytic expressions of the constitutive equations of the electrical equivalent circuit (Thevenin) model. Third, a new type of UWPT process is suggested where a piezoelectric wafer transducer is used to create a connection between the transmitter and the receiver sections in an underwater setting. The ultrasonic transducer of the circular wafer type has been subjected to a finite element analysis (FEA) to assess the stress distribution, electric potential coupling, acoustic pressure fields, sound pressure fields and radiation patterns at varying excitation frequencies (20–80 kHz). Fourth, input and output properties of the proposed model, and electrical equivalent circuit model are simulated in COMSOL software. Lastly, the experimental data proves and validates the simulation and theoretical outcomes. The finding shows that the proposed model is an accurate and comprehensive description of resonance, energy transmission and harvesting in the system. This research improves the performance of Underwater Wireless Power Transfer (UWPT) systems. This is achieved by developing a refined equivalent circuit that precisely models the full process, from ultrasonic wave transmission and piezoelectric reception to final energy harvesting. This study has immersed theoretical implications and practical recommendations for future UWPT studies.
Journals
2026 EN
Thamizharasan G. · Eithiraj R. D.
ABSTRACT A comprehensive first‐principles and machine‐learning‐assisted study of the oxychalcogenide BaTa 4 Te 3 O 17 , highlighting its promise as a multifunctional material for thermoelectric, optoelectronic, and photocatalytic applications. Density functional theory (DFT) calculations show a direct bandgap of 3.3 eV with mixed dispersive and flat valence/conduction states, promoting anisotropic carrier transport. The effective electron and hole masses along the Γ–Γ direction exhibit more balanced carrier masses (m e * = 0.682 m 0 , m h * = 0.714 m 0 ), corresponding to a reduced mass of 0.348 m 0 , a binding energy of 260 meV, and a Bohr radius of 6.48 Å, signifying weaker exciton confinement. Thermoelectric analysis yields a Seebeck coefficient of 1029.23 µV K −1 and a figure of merit ZT ≈ 0.94 at 300 K, improving at higher temperatures. The band‐edge positions align well with the hydrogen evolution potential, suggesting photocatalytic suitability. To complement DFT results, supervised regression models (XGBoost and ensemble‐stacking) predict E g ≈ 3.3 eV (R 2 = 0.55) and ZT ≈ 0.94 with >90% accuracy. This integrated DFT–ML framework demonstrates a cost‐effective route for screening and optimizing heteroanionic oxychalcogenides for next‐generation energy and electronic applications.
Journals
2026 EN
Li Zixing · Xiong Kai · Jin Chengchen
+6 more
ABSTRACT Platinum (Pt) alloys are essential for extremely high‐temperature applications owing to their superior strength and oxidation resistance. Rhodium (Rh) is a critical alloying element, yet the atomistic mechanisms by which Rh content governs Pt‐based solid solution performance remain elusive. In particular, the effects of Rh on lattice distortion and electronic structure require clarification. Here, we systematically investigate Pt‐ x Rh ( x = 0–40 wt.%) using density‐functional theory (DFT) to reveal the influence of Rh content on structural, electronic, elastic, and thermal properties. The results show that increasing Rh enhances Young's and shear moduli while simultaneously intensifying mechanical anisotropy. Ideal tensile simulations indicate that higher Rh raises the elastic stress, reflecting strengthening associated with Rh‐induced lattice and bonding modifications. Electronic structure analysis confirms excellent metallic conductivity, with localized charge accumulation around Rh atoms leading to notable lattice distortions. Thermal analyses demonstrate that increasing Rh elevates the Debye temperature, reduces thermal expansion, and accelerates heat capacity saturation toward the Dulong–Petit limit. These findings provide fundamental insights into the role of Rh in Pt‐based solid solutions and offer valuable guidance for the rational design of high‐performance noble metal solid solutions for demanding high‐temperature applications.
Journals
2026 EN
Meier Lorena Alejandra · Domancich Nicolás Fernando · Fuente Silvia Andrea
+3 more
ABSTRACT Polydopamine (PDA) is a mussel‐inspired material with remarkable adhesive properties and a wide range of applications. There has been significant interest in understanding the structure of the PDA coating itself, as well as the PDA/substrate interaction. In this study, the adsorption of model monomers and oligomers on defect‐free graphene is examined computationally. The adsorption of 5,6‐dihydroxyindole (DHI) and its oxidized form, dopaminechrome (DAC), on perfect graphene is studied using the DFT formalism under periodic conditions. Non‐covalent and covalent dimers adsorption is considered, taking into account different possible arrangements to establish the role of stacking configurations and aryl‐aryl, pyrrole‐pyrrole and aryl‐pyrrole valence bonds. A theoretical extension is developed to compute the adsorption energy for covalent trimers. The results show that adsorbates predominantly composed of DAC monomers are preferred candidates for the growth of an oligomeric structure. The reaction energy required to produce covalent dimers is thermodynamically more feasible when a free monomer reacts with a monomer that has already been adsorbed than when two monomers react as free species. A particular analysis of the interaction forces between monomers or dimers and perfect graphene is performed to predict the rupture of the adsorbate/substrate system.
Journals
2026 EN
Yadav Banti · Srivastava Pankaj
ABSTRACT Asymmetric edge passivation is one of the prevalent methods for modification of nanoribbons' electronic and transport properties. On the basis of selective edge passivation, various applications of nanoribbons have been explored in the areas of spintronics, nanoscale metal interconnects, sensors, and transistors, among others. Hence, in the present study, we have primarily focused on investigating asymmetric (selective) edge H‐passivated and F‐passivated Zigzag Germanium Selenide Nanoribbons (ZGeSeNRs) for metal interconnect applications. First, we optimize symmetric and asymmetric edge configurations and then calculate their structural, electronic, and transport properties. Furthermore, we observed that the asymmetric edge passivated (H and F) configurations are thermodynamically stable, based on negative values of binding energy( E b ) $(E_{b})$ . The structural properties gave the stability of nanoribbons; the more negative the value of binding energy( E b ) $(E_{b})$ , the more stable they are. Due to the conducting electronic character revealed by band structure analysis and density of states (DOS) profile for asymmetric edge‐passivated ZGeSeNRs. These configurations are studied to examine crucial static and dynamic parameters (such asR Q $R_{Q}$ ,L K $L_{K}$ , andC Q $C_{Q}$ ) and the number of transmission channels( N c h ) $(N_{ch})$ on which these parameters depend is also calculated. We observed that the minimum values for all the parameters withR Q $R_{Q}$ (4.31K Ω ) , L K $K\Omega),L_{K}$ (5.97nH / μ m , andC Q $C_{Q}$ (12.91pF / cm for F‐8z‐GeSeNR‐F configuration, hence, this configuration emerges as the promising choice for nanoscale metal interconnects.
Journals
2026 EN
Biswas Tanmoy · Akter Md Shoeb · Uddin Muhammad Athar
ABSTRACT Heterostructure solar cells attract significant interest due to the demand for high‐efficiency and low‐cost photovoltaic technologies. The buffer layer plays a crucial role in determining band alignment, reducing interfacial defects, and improving charge transport, stability, and device performance. This study investigates a ZnO/Buffer Layer/SWCNT/Cu 2 O solar cell structure using SCAPS‐1D, where Single‐Walled Carbon Nanotubes serve as the absorber and Cu 2 O as the back surface field. Three buffer materials PCBM, WO 3 and C 60 are analyzed, and the SWCNT absorber thickness, acceptor concentration, and defect density are varied to determine optimal conditions. The optimal configuration is achieved with PCBM at an absorber, N A = 4 × 10 16 cm −3 and W = 1000 nm at 300 K, producing a power conversion efficiency of 32.90%, J SC = 42.98 mA/cm 2 , V OC = 0.89 V, and FF = 85.87% under AM 1.5G illumination. PCBM shows superior performance compared to WO 3 (32.28%) and C 60 (30.93%) due to favorable energy‐band alignment and lower recombination rate. The findings indicate that buffer‐layer engineering plays a significant role in improving heterostructure solar cell performance and supports the development of efficient, environmentally friendly, and scalable photovoltaic technologies. Furthermore, the materials are non‐toxic and abundant in the Earth's crust, making the structure suitable for photovoltaic applications.
Journals
2026 EN
Das Rontu · Kundu Debashis
ABSTRACT The development of biocompatible polymer‐based solid‐state electrolytes represents a promising direction for advanced energy storage applications. This work provides the first atomistic comparison of Li‐ion transport in Succinonitrile (SN)‐based eutectogels containing Lithium Difluoro(oxalate)borate (LiDFOB) and Lithium bis(trifluromethanesulfonyl)imide (LiTFSI) dual‐salts across three distinct derivatives: Cyanoethyl (CEC), Ethyl (EC), and Methyl (MC) cellulose. The structural analysis reveals that the CEC system demonstrates enhanced molecular ordering through increased hydrogen bonding interactions, which suggests the higher mechanical stability of the electrolyte. The MC systems exhibit stronger lithium‐ion interactions with both the polymer matrix and electrolyte environment, which is due to the less stearic hindrance. The diffusion analysis indicates that lithium ions associated with LiTFSI in the EC system show diffusive behavior with a self‐diffusion coefficient of 1.44 × 10 −12 m 2 .s −1 . These molecular‐level insights into structural organization and ion transport mechanisms provide valuable design criteria for developing high‐performance, biocompatible solid‐state electrolytes for next‐generation lithium‐ion batteries.
Journals
2026 EN
Hu Meilin · Amoruso Salvatore · Yu Qiucheng
+2 more
ABSTRACT The structure of three‐step quantum well is receiving attention to improve the response of nonlinear optical coefficients. Here we investigate second harmonic generation produced in an asymmetric three‐step quantum well by exploiting both structural parameters and external fields for maximizing the value of response aiming at elucidating the value of parameter regulation. Regarding structural parameters, variations in central barrier thickness and well width induce multiple resonance peaks in the second‐order nonlinear susceptibility, attributed to quantum confinement effects and energy level spacing modifications. Electric fields induce Stark shifts that alter wavefunction overlap and dipole matrix elements, while magnetic fields introduce Landau quantization that interacts with structural asymmetry to generate additional nonlinear polarization. The SHG induced by asymmetric three‐step quantum well is theoretically studied for the first time, demonstrating that the resonance peak of the second harmonic coefficient changes significantly by adjusting the parameters within a certain range. Our findings can be of interest in parameter design and experimental applications of optoelectronic devices for the selection of the more appropriate nonlinear optical configuration.