Increase In Carrier Concentration Research Articles

Effect of Na atom adsorption on the electronic structure of F-doped modified MoTe2 systems in the presence of an electric field: first principles

Abstract Abstract
The effect of electronic structure and charge transfer on the adsorption of alkali metal sodium atoms by halogen-fluorine atom doped molybdenum ditelluride (MoTe2) has been investigated using a first-principles approach. It was found that the molybdenum ditelluride system underwent a direct bandgap semiconductor-to-metal transition after doping with halogen fluorine atoms. Upon adsorption of alkali metal Na atoms, the conduction band of the F-MoTe2 system shifts from metal to direct bandgap semiconductor. This semiconductor-to-metal-to-semiconductor bandgap modulation method can be well applied to photovoltaics. In addition, we discuss three potential adsorption sites: the hollow site (H), the bridge site (B) and the top site (T). The results showed that all three adsorption sites could be stabilized for adsorption. Subsequently, we selected the most stable B site and applied an electric field ranging from -0.5 eV/Å to 0.5 eV/Å to the system. At an electric field strength of -0.5 eV/Å, the system transforms from a direct bandgap semiconductor to a metal. In terms of density of states, F-s, F-p, Te-s, Te-p, and Mo-d pass the Fermi energy level, increasing carrier concentration. It is hoped that these studies will play an important role in improving the photoelectric conversion efficiency.
Keywords: first principles; F doping; Na adsorption; applied electric field; electronic structure.

Enhancing Thermoelectric Performance of Mg3Sb2 Through Substitutional Doping: Sustainable Energy Solutions via First-Principles Calculations

Mg3Sb2-based materials, part of the Zintl compound family, are known for their low thermal conductivity but face challenges in thermoelectric applications due to their low energy conversion efficiency. This study addressed these limitations through first-principles calculations using the CASTEP module in Materials Studio 8.0, aiming to enhance the thermoelectric performance of Mg3Sb2 via strategic doping. Density functional theory (DFT) calculations were performed to analyze electronic properties, including band structure and density of states (D.O.S.), providing insights into the influence of various dopants. The semiclassical Boltzmann transport theory, implemented in BoltzTrap (version 1.2.5), was used to evaluate key thermoelectric properties such as the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and electronic figure of merit (eZT). The results indicate that doping significantly improved the thermoelectric properties of Mg3Sb2, facilitating a transition from p-type to n-type behavior. Bi doping reduced the band gap from 0.401 eV to 0.144 eV, increasing carrier concentration and mobility, resulting in an electrical conductivity of 1.66 × 106 S/m and an eZT of 0.757. Ge doping increased the Seebeck coefficient to −392.1 μV/K at 300 K and reduced the band gap to 0.09 eV, achieving an electronic ZT of 0.859 with low thermal conductivity (11 W/mK). Si doping enhanced stability and achieved an electrical conductivity of 1.627 × 106 S/m with an electronic thermal conductivity of 11.3 W/mK, improving thermoelectric performance. These findings established the potential of doped Mg3Sb2 as a highly efficient thermoelectric material, paving the way for future research and applications in sustainable energy solutions.

Understanding thickness-dependent stability of tungsten-doped indium oxide transistors

In this study, the influence of the thickness of the channel layer on the electrical properties and stability of tungsten-doped indium oxide (IWO) thin-film transistors (TFTs) was investigated. Although oxide-semiconductor TFTs, particularly indium gallium zinc oxide, are promising, problems related to oxygen vacancies have led to their instability. In contrast, IWO has proven to be a compelling alternative because of its robust resistance to oxygen vacancies. IWO TFTs with varying channel thicknesses (10, 20, and 30 nm) were fabricated, and the device parameters, such as threshold voltage (Vth), subthreshold swing (SS), field-effect mobility (μFE), and on/off current ratio (Ion/Ioff), were analyzed. It was found that as the channel thickness increased, Vth exhibited a negative shift and SS increased, indicating an increase in carrier concentration. This phenomenon is attributed to the bulk trap density, in particular to oxygen vacancies. Negative bias stress tests confirmed the influence of the oxygen vacancies, with thicker channels showing more pronounced shifts. Low-frequency noise measurements were consistent with the carrier number fluctuation model, indicating that defects within the channel region contribute to the observed noise. The study concludes that identifying an optimal channel thickness during device manufacturing is crucial for improved TFT performance, with 20 nm devices characterized by high μFE and comparable trap density to 10 nm. This study provides valuable insight into the nuanced relationship between the channel thickness, trap density, and electrical performance of IWO TFTs.

Enhanced electrocatalytic OER activity following electrochemical pre-cathodic treatment of Mn-substituted nickel ferrite

In this study, the electronic engineering of a high-valent active site for enhanced oxygen evolution reaction (OER) was achieved through the electrochemical pre-cathodic treatment method (EPCTM). This method involves applying a cathodic potential to the drop-cast working electrode of Mn-substituted nickel ferrite (Ni1−xMnxFe2O4; where x = 0.0, 0.2, and 0.4) electrocatalysts. X-ray photoelectron spectroscopy analysis revealed an increase in the ratios of Ni3+/Ni2+ and Mn3+/Mn2+ in Ni1−xMnxFe2O4 after EPCTM followed by OER, leading to an enhancement in electrochemical OER current density at 600 mV overpotential by 3.65 times for x = 0.0, 5.56 times for x = 0.20, and 4.72 times for x = 0.40. This enhancement was further supported by a decrease in the slope of the anodic Tafel equation after EPCTM, indicating improved efficiency of the interaction between the working electrode and electrolyte, as a lower Tafel slope suggests better charge exchange at the electrode–electrolyte interface. The positive slope in the Mott–Schottky (MS) plot for all Ni1−xMnxFe2O4 samples confirmed the p-type nature of the electrocatalysts. Additionally, the significant decrease in the slope of the linear portion of the MS plot indicated an increase in carrier concentration after electrochemical pre-cathodic treatment in all Ni1−xMnxFe2O4 samples. This increase in p-type carrier concentration supports the observed increase in the Ni3+/Ni2+ ratio for OER after EPCTM.

High thermoelectric performance in Ag-doped Bi0.5Sb1.5Te3 nanocomposites synthesized via low-temperature liquid phase sintering

In recent years, low-temperature liquid phase sintering (LPS) has emerged as a cost-effectiveness method for designing thermoelectric nanocomposites with reduced lattice thermal conductivity. However, their electrical conductivity often remains suboptimal, limiting the overall figure of merit (ZT). In this study, xwt% Ag/Bi0.5Sb1.5Te3 (x = 0,0.1,0.2,0.3,0.4) nanocomposites are prepared through low-temperature LPS method followed by subsequent annealing. Remarkably, a small amount of silver atoms was doped into the Bi0.5Sb1.5Te3 matrix post-annealing, significantly increasing carrier concentration and improving electrical conductivity. Additionally, residual Ag atoms formed Ag₂Te nanoprecipitates, and lattice defects (including grain boundaries, twin boundaries, dislocations, and lattice distortions) effectively reduced lattice thermal conductivity. The 0.3 wt% Ag/Bi0.5Sb1.5Te3 sample achieved a maximum ZT value of 1.36 at 400 K, double that of the pure Bi0.5Sb1.5Te3 sample, with an average ZT value of 1.17, among the highest reported. This work demonstrates significant potential for synthesizing high-performance thermoelectric materials via low-temperature LPS methods.

Effects of Al doping on structural, optical, morphological, and low-concentration CO2 gas sensing properties of ZnO nanoparticles synthesized by sol-gel method

Abstract This work examines the morphological, structural, optical, and gas-sensing characteristics of ZnO thin films doped with Al that were created by the sol-gel spin coating technique. The thin films, doped with varying aluminum concentrations (0%, 2%, and 5%), were characterized using XRD, UV-visible spectroscopy, and FE-SEM to assess their crystallinity, band gap, and surface morphology. XRD analysis confirmed the incorporation of Al into the ZnO lattice without forming secondary phases, while UV-visible spectroscopy revealed an increase in transmittance and band gap with higher Al doping. FE-SEM images showed a transition from agglomerated grains to smoother surfaces with increased Al content. Gas sensing performance was evaluated using low-concentration CO2 as the target gas. The results demonstrated that Al doping significantly enhances the CO2 sensing response, with the 5% Al-doped ZnO exhibiting the highest sensitivity due to increased carrier concentration and improved surface interaction. These findings suggest that Al-doped ZnO thin films are promising candidates for efficient CO2 gas sensors, combining enhanced structural and optical properties with superior gas sensing capabilities.

Sulfuration-induced enhancement of photodetection performance of photoconductive detector based on Bi2O2Se thin film

Significant interlayer transmission obstacles and numerous interface barriers in two-dimensional material thin films impede charge transfer, degrading device performance. However, appropriate impurity ions can enhance charge mobility by creating transfer channels and regulating interface defect states. Herein, a series of Bi2O2SxSe1-x films were prepared by a one-step hydrothermal sulfurization method. The XRD and XPS measurement and analysis can confirm that the Se atoms have been replaced by the S atoms. The introduction of S atoms can effectively enhance the number of defects in Bi2O2Se, resulting in an increase in carrier concentration, thereby improving the conductivity of Bi2O2Se film. The photoconductive detectors fabricated from these Bi2O2SxSe1-x films showed improved detection performance compared to those made from the pristine Bi2O2Se film, and the responsivity is increased by nearly 1000 times. Notably, the detector based on Bi2O2S0.37Se0.63 film has high responsivity (47.7 mA/W) and fast response time (15 ms/25 ms). The simple thin film preparation method and good device performance make it have great potential for large-scale preparation.

Additive engineering for Sb2S3 indoor photovoltaics with efficiency exceeding 17%

Indoor photovoltaics (IPVs) have attracted increasing attention for sustainably powering Internet of Things (IoT) electronics. Sb2S3 is a promising IPV candidate material with a bandgap of ~1.75 eV, which is near the optimal value for indoor energy harvesting. However, the performance of Sb2S3 solar cells is limited by nonradiative recombination, which is dependent on the quality of the absorber films. Additive engineering is an effective strategy to fine tune the properties of solution-processed films. This work shows that the addition of monoethanolamine (MEA) into the precursor solution allows the nucleation and growth of Sb2S3 films to be controlled, enabling the deposition of high-quality Sb2S3 absorbers with reduced grain boundary density, optimized band positions, and increased carrier concentration. Complemented with computations, it is revealed that the incorporation of MEA leads to a more efficient and energetically favorable deposition for enhanced heterogeneous nucleation on the substrate, which increases the grain size and accelerates the deposition rate of Sb2S3 films. Due to suppressed carrier recombination and improved charge-carrier transport in Sb2S3 absorber films, the MEA-modulated Sb2S3 solar cell yields a power conversion efficiency (PCE) of 7.22% under AM1.5 G illumination, and an IPV PCE of 17.55% under 1000 lux white light emitting diode (WLED) illumination, which is the highest yet reported for Sb2S3 IPVs. Furthermore, we construct high performance large-area Sb2S3 IPV minimodules to power IoT wireless sensors, and realize the long-term continuous recording of environmental parameters under WLED illumination in an office. This work highlights the great prospect of Sb2S3 photovoltaics for indoor energy harvesting.

Ultrahigh Electrical Conductivity in p-Type CsPbI2Br Perovskite Thin Films by Modulation Doping.

The widespread adoption of halide perovskites for application in thermoelectric devices, DC power generators, and lasers is hindered by their low charge carrier concentration. In particular, increasing their charge carrier concentration is considered the main challenge to serve as a promising room-temperature thermoelectric material. Efforts have been devoted to enhancing the charge carrier concentration by doping and composition engineering. However, the coupling between charge carrier concentration and mobility, along with the poor stability of these materials, impedes their development for thermoelectric applications. Herein, we demonstrate the successful increase in the charge carrier concentration of CsPbI2Br by forming a heterojunction structure with Cu2S via a facile spin-coating method. The excellent band alignment between two materials combined with a charge-transfer mechanism realizes the modulation doping, resulting in 8 orders of magnitude increase in carrier concentration from 1012 to 1020 cm-3 without detrimental effect on the carrier mobility of CsPbI2Br. The thermoelectric power factor of the heterostructured CsPbI2Br reached 6.6 μW/m·K2, which is 330 times higher than that of pristine CsPbI2Br. Furthermore, these films showed higher humidity stability than the control films. This study offers a promising avenue for increasing the charge carrier concentration of halide perovskites, thereby enhancing their potential for various applications.

Optimizing the resistivity of colloidal SnO2 thin films by ion implantation and annealing

Tin oxide (SnO2) is a critical material for a wide range of applications, such as in perovskite solar cells, gas sensors, as well as for photocatalysis. For these applications the transparency to visible light, high availability, cheap fabrication process and high conductivity of SnO2 benefits its commercial deployment. In this paper, we demonstrate that the resistivity of widely colloidal SnO2 can be reduced by noble gas ion beam modification. After low energy argon implantation with a fluence of 4×1015 at.cm−2 at 25keV and annealing at 200°C in air, the resistivity of as-deposited film was reduced from (178±6)μΩcm to (133±5)μΩcm, a reduction of 25%. Hall effect measurements showed that the primary cause of this is the increase in carrier concentration from (8.1±0.3)×1020 cm−3 to (9.9±0.3)×1020 cm−3. Annealing at 200°C resulted in the removal of defect clusters introduced by implantation, while annealing at 300°C resulted in the oxidation of the films, increasing their resistivity. The concentration of oxygen vacancy defects can be controlled by a combination of low energy noble gas ion implantation and annealing, providing promising performance increases for potential applications of SnO2 where a low resistivity is crucial.

Mechanism of Defect Passivation in Sb2Se3 Solar Cells via Buried Selenium Seed Layer

AbstractQuasi‐1D antimony selenide (Sb2Se3) is known for its stable phase structure and excellent light absorption coefficient, making it a promising material for high‐efficiency light harvesting. However, the (Sb4Se6)n ribbons align horizontally, increasing defect interference and limiting vertical carrier transport. Herein, a novel strategy of burying selenium (Se) seed layers to reduce lattice mismatch at the heterojunction interface, promote crystal orientation, mitigate deep donor defects, increase P‐type carrier concentration, and purify the PN junction, is proposed. Admittance spectroscopy reveals that Sb2Se3 solar cells with Se seed layers have higher activation energies for defect states and significantly lower defect densities (1.2 × 1014, 2.7 × 1014, and 1.3 × 1015 cm−3 for D1, D2, and D3) compared to an order of magnitude higher densities in Sb2Se3 solar cells without a Se seed layer. First‐principles calculations support these findings, showing that Se seed layers create a Se‐rich environment, reducing selenium vacancies (VSe), antimony on selenium sites (SbSe), and interface defects. This dual passivation mechanism suppresses defect formation and activation, increasing carrier concentration and open‐circuit voltage (VOC). Ultimately, employing this novel method, a VOC of 498.3 mV and an efficiency of 8.42%, the highest performance reported for Sb2Se3 solar cells prepared via vapor transport deposition (VTD), are achieved.

Enhanced Design of Kesterite Solar Cells through High-Throughput Screening and Machine Learning Approaches.

Kesterite Cu2ZnSnS4 (CZTS) is regarded as one of the most promising materials for thin-film solar cells due to its high light absorption capability, composition of earth-abundant and nontoxic elements, and ease of low-cost mass production. Although the certified power conversion efficiency (PCE) of kesterite solar cells has exceeded 14%, this efficiency remains significantly below the Shockley-Queisser limit. In this study, we generated a Perdew-Burke-Ernzerhof (PBE) band gap data set encompassing 263 64-atom species for high-throughput screening by substituting elements at different sites in A2BCX4 quaternary kesterite materials. Additionally, we utilized a symbolic regression method based on genetic programming to explore the functional relationship among the oxidation state, ionic radius, and electronegativity of kesterites with PBE band gaps. Simultaneously, we employed decision tree models (XGBoost, LightGBM, CatBoost, and random forest) and convolutional neural network (CNN) models (CustomCNN, VGG16, DenseNet121, Xception, and EfficientNetV2B0) to predict band gaps, achieving a coefficient of determination (R2) of up to 0.93. Furthermore, we selected 54 kesterite materials with PBE band gaps ranging from 0.4 to 1.5 eV for detailed electronic structure calculations with Heyd-Scuseria-Ernzerhof (HSE06) functional and investigated the effects of B-site atomic substitutions on the performance of solar cell materials. Compared to Ag2CaSnSe4, Ag2SrSnSe4 exhibits fewer deep defects and richer shallow defects, which contribute to an increased carrier concentration and reduced charge and energy losses, making it a superior candidate for solar cell applications.

Charge Carrier Dynamics in Bandgap Modulated Covellite-CuS Nanostructures.

Copper Sulfide (CuS) semiconductors have garnered interest, but the effect of transition metal doping on charge carrier kinetics and bandgap remains unclear. In this study, the interactions between dopant atoms (Nickel, Cobalt, and Manganese) and the CuS lattice using spectroscopy and electrochemical analysis are explored. The findings show that sp-d exchange interactions between band electrons and the dopant ions, which replace Cu2+, are key to altering the material's properties. Specifically, these interactions result in a reduced bandgap by shifting the conduction and valence band edges and increasing carrier concentration. It is observed that undoped CuS nanoflowers exhibit a carrier lifetime of 2.16 ns, whereas Mn-doped CuS shows an extended lifetime of 2.62 ns. This increase is attributed to longer carrier scattering times (84 ± 5 fs for Mn-CuS compared to 53 ± 14 fs for CuS) and slower trapping (∼1.5 ps) with prolonged de-trapping (∼100 ps) rates. These dopant-induced energy levels enhance mobility and carrier lifetime by reducing recombination rates. This study highlights the potential of doped CuS as cathode materials for sodium-ion batteries and emphasizes the applicability of metal sulfides in energy solutions.

Structural Study on the Novel Plasmonic Optical Materials with Copper Selenide Nanoparticles

Background: Semiconductor-doped materials have been treated actively throughout the last decades and continue to be of great interest because of the challenges of the features due to various nanosize effects. Among other semiconductors, copper chalcogenides demonstrate the interesting plasmonic properties in line with quantum confinement effects provided by the size factor. Objective: This study aims to study the structural and optical features of the sol-gel-derived silica glasses with copper selenide nanoparticles, demonstrating the appearance of the plasmonic light absorption in the near IR range. Method: The samples under study were fabricated through an original sol-gel technique, which realized the simultaneous synthesis of copper selenide and sintering of mesoporous silica. The copper selenide glasses were characterized with X-Ray Diffraction (XRD), Transmission Electron Microscopy (TEM), and optical absorption spectroscopy. Results: Formation of nanocrystalline Cu2-xSe particles of the size range from 10 nm through 100-150 nm is established with XRD and TEM techniques. The principal optical properties are presented by the featured absorption in the visible and near-IR ranges. Eg was evaluated for the direct transitions in the range of 2.10-2.36 eV. The plasmonic resonance in the nanoparticles due to increased carrier concentration originated by intrinsic deficiency of Cu2-xSe nanoparticles with variable stoichiometry. Its energy can be controlled by the Cu/Se ratio in the synthesis procedure. Conclusion: The silica sol-gel glasses with copper selenide nanoparticles were fabricated and characterized by XRD and TEM methods, and their optical absorbance spectra were investigated. The principal optical properties are presented by the featured absorption in the visible and near-IR ranges: the steplike proper absorption of the semiconductor particles characterized by Eg and the intense near-IR band is associated with the localized plasmonic resonance in the nanoparticles due to increased carrier concentration.

Enhanced electrical properties of pulsed Sn-doped (-201) β-Ga2O3 thin films via MOCVD homoepitaxy

Pulsed Sn doping (PSD) homoepitaxial gallium oxide (Ga2O3) films were deposited on (-201) β-Ga2O3 substrates using metal-organic chemical vapor deposition (MOCVD). The study aims to optimize Sn doping conditions to enhance the electrical properties of β-Ga2O3 films. The influence of Sn pulse width (ranging from 0.1 min to 0.3 min) on the morphology, structure, and electrical properties of the film was investigated. The Full Width at Half Maximum (FWHM) of the (-201) crystal plane rocking curve for all doped films is <50 arcsec, indicating high crystal quality. At a Sn pulse width of 0.2 min, we achieve the optimal balance between doping efficiency and crystal quality, resulting in a resistivity of 0.0487 Ω·cm, an electron mobility of 63.5 cm2/V·s, and a carrier concentration of 1.82 × 1018 cm-3. Compared to continuous Sn doping, PSD results in approximately 157 % increase in carrier concentration and 99 % increase in electron mobility. The application of PSD allows sufficient diffusion time for Sn atoms to effectively incorporate into the film, signifying a crucial advancement in enhancing the film's electrical properties and reducing the cost of the metal organic doping source.

Boosting third-order optical nonlinearity in ITO/Au multilayer films via interfacial effects

We present the enhancement of third-order optical nonlinearity in indium tin oxide (ITO)/Au multilayer films via interfacial effects. The overall thickness of prepared ITO and Au layer was kept as 200 nm and 14 nm, respectively, and thus multilayers are 214 nm, i.e., for the sandwich structure ITO/Au/ITO, the thickness of ITO and Au is 100 nm and 14 nm, respectively, while the thickness of ITO and Au is 40 nm and 3.5 nm in the nine-layer films composed of five layers of ITO and four layers of Au. The measured nonlinear refractive index (n2) and absorption coefficient (β) of the multilayers rise as the number of layers increases. The maximum n2 and β in the nine-layer film are 2.6×10−14 m2/W and −3.7×10−8 m/W, which are 3.8 and 2.3 times larger than the values in the pure ITO film, respectively. Such enhancement of optical nonlinearity as the number of layers increases originates from the increase of carrier concentrations in multilayers due to contact of metals/semiconductors (interfacial effects), not following the traditional effective media theory and epsilon-near-zero effect. The results pave a way to modulate the optical nonlinearity in special metal-dielectric multilayers of interfacial effects and indicates the promising applications in nonlinear photonics.

TCAD analysis of conditions for DIBL parameter misestimation in cryogenic MOSFETs

The study aimed to theoretically investigate the transfer characteristics of MOSFETs at cryogenic temperatures to elucidate the experimental conditions affecting the accurate estimation of the drain-induced barrier lowering (DIBL) parameter. Our Technology Computer Aided Design (TCAD) simulation revealed that MOSFETs featuring an underlap between the gate and source/drain edges experience a significant shift in threshold voltage (V t) in the low drain voltage (V d) region, which causes the misestimation of the DIBL parameter. This V t change is due to a notable increase in carrier concentration within the underlap region. To mitigate misestimation in such underlap devices, confirming the dependence of the DIBL parameter on the linear region of V d serves as an effective method to ensure accurate estimation.

Enhanced Activation in Phosphorous-Doped Silicon via Dual-Beam Laser Annealing.

In this study, we conduct a comparative analysis of single-beam laser annealing (SBLA) and dual-beam laser annealing (DBLA) techniques for semiconductor manufacturing. In the DBLA approach, two laser beams were precisely aligned to simultaneously heat a phosphorus-doped silicon (Si) wafer. The main objective was to investigate the impact of the two annealing techniques on the electrical properties, crystalline structure, and diffusion profile of the treated phosphorus-doped Si at equivalent laser powers. Both SBLA and DBLA improved the electrical properties of the phosphorus-doped Si, evidenced by increased carrier concentration and reduced carrier mobility. Additionally, the crystalline structure of the phosphorus-doped Si showed favorable modifications, with no defects and improved crystallinity. While both SBLA and DBLA produced similar phosphorus profiles with no significant redistribution of dopants compared to the as-implanted sample, DBLA achieved a higher activation ratio than SBLA. Although the results suggest improved dopant activation with minimal diffusion, further studies are needed to clearly confirm the effect of DBLA on dopant activation and diffusion.

Colloidal synthetic environmental design towards high-density twin boundaries and boosted thermoelectric performance in Cu5FeS4 icosahedrons

High-density twin boundaries can significantly influence materials’ functional and mechanical properties. In thermoelectrics, twin engineering is able to manipulate the carrier and phonon transport in semiconductors, leading to improved dimensionless figure of merit (zT). However, obtaining twin boundaries with tunable density and uniform distribution in thermoelectric semiconductors is rather challenging. Here, by precisely controlling the temperature of sulfur precursor, the particle size of synthesized Cu5FeS4 icosahedrons can be decreased to produce higher-density twin boundaries. Accordingly, the optimized average distance between two adjacent twin boundaries matches the mean free path of phonons but is much larger than that of carriers, thereby efficiently lowering the lattice thermal conductivity without affecting the carrier mobility significantly. In combination with the enhanced power factor caused by increased carrier concentration, a maximal zT of 0.95 is achieved at 773 K in a p-type Cu5FeS4 derivative material, which is one of the highest values among those in Earth-abundant, environmentally-friendly thermoelectric sulfides. This work uncovers the crucial role of high-density twin boundaries in decoupling the carrier and phonon transport for improved thermoelectric performance in Cu5FeS4-based materials.

Shifting d‐band Center: An Overlooked Factor in Broadening Electromagnetic Wave Absorption Bandwidth

AbstractAbsorption bandwidth is one of the key performance metrics for electromagnetic wave (EMW) absorbers. Traditional oxide absorbers, despite their merits such as abundance, long‐term stability, and low cost, have long been plagued by their inferior absorption bandwidth (typically less than 4 GHz). Herein, a novel concept is proposed: the introduction of cation vacancies and heterostructures into oxides can remarkably broaden their absorption bandwidth. A broadening value of 7.75 GHz is observed through this route, surpassing the broadening achieved by other existing engineering methods, by ≈100%. Crucially, this study discovers that a negative shift in the d‐band center, a previously overlooked factor, is responsible for this broadening phenomenon. By inducing cation vacancies and heterostructures, a negative shift in the d‐band center gives rise to an increase in carrier concentration and promotion of charge separation, resulting in higher conductive and polarization losses, ultimately leading to a broader absorption bandwidth. The applicability of this concept is validated in another distinctly different system, where the absorption bandwidth also experiences a remarkable increase (from 0 to 6.86 GHz). This study offers significant implications for designing wide bandwidth EMW absorbers and expands their applications in various scenarios such as wearable electronics and artificial intelligent devices.