Biomedical applications of double perovskites Sr2TmNbO6 and Sr2NdNbO6: A pathway to innovative healthcare solutions.

To improve the comprehensive performance of indium oxide (In2O3) thermoelectric materials, this study systematically investigates the regulatory effects of tantalum (Ta) doping on their electrical transport characteristics, thermoelectric conversion efficiency, and mechanical properties. The results show that Ta doping achieves synchronous optimization of multiple properties through precise regulation of crystal structure, electronic structure, and microdefects. In terms of electrical transport, the electron doping effect of Ta5+ substituting In3+ and the introduction of impurity levels lead to a continuous increase in carrier concentration; lattice relaxation and impurity band formation at high doping concentrations promote mobility to first decrease and then increase, resulting in a significant growth in electrical conductivity. Although the absolute value of the Seebeck coefficient slightly decreases, the growth rate of electrical conductivity far exceeds the attenuation rate of its square, increasing the power factor from 1.83 to 5.26 μWcm−1K−2 (973 K). The enhancement of density of states near the Fermi level not only optimizes carrier transport efficiency but also provides electronic structure support for synergistic performance improvement. For thermoelectric conversion efficiency, the substantial increase in power factor collaborates with thermal conductivity suppression induced by lattice distortion and impurity scattering, leading to a leapfrog increase in ZT value from 0.055 to 0.329 (973 K). In terms of mechanical properties, lattice distortion strengthening, formation of strong Ta-O covalent bonds, and dispersion strengthening effect significantly improve the Vickers hardness of the material. Ta doping breaks the bottleneck of mutual property constraints in traditional modification through an integrated mechanism of “electronic structure regulation-carrier transport optimization-multiple performance synergistic enhancement”, providing a key strategy for designing high-performance indium oxide-based thermoelectric materials and facilitating their practical application in the field of green energy conversion.

Compensation of increased carrier concentration and thermal conductivity in enhancing thermoelectric efficiency in Sn-doped Sb-In-Te alloys

Density functional theory (DFT) was used in this study to examine the structural, electronic, optical, mechanical, thermoelectric, photovoltaic, thermodynamic, and photocatalytic characteristics of double antiperovskite (DAP) compounds K6NaAsX2 (where X = Cl, Br, I). In order to optimise lattice parameters and obtain lower bandgaps, first-principles calculations were performed in WIEN2k using the FP-LAPW + LO method with Wu-Cohen GGA (WC–GGA) and the Tran–Blaha modified Becke–Johnson (TB–mBJ) potential. The bandgaps of 1.48 eV, 1.34 eV, and 1.16 eV were found for K6NaAsCl2, K6NaAsBr2, and K6NaAsI2, respectively, according to band structure investigations using TB–mBJ + SOC. The orbital contributions close to the Fermi level were revealed by the density of states. The optical characteristics, including reflectivity, absorption, extinction coefficient, and refractive index, were computed, while elastic stability creteria confirmed mechanical stability. Thermodynamic properties, including heat capacities, entropy, enthalpy, and Gibbs free energy, were also assessed. Spectroscopic limited maximum efficiency (SLME) analysis revealed promising solar cell efficiency, while photocatalytic results indicated strong oxidizing power suitable for water splitting. Overall, the reduced bandgaps and multifunctional behavior indicate these DAPs as promising candidates for eco-friendly optoelectronic and energy applications.

BiCuSeO oxychalcogenides are promising p-type thermoelectric (TE) materials, yet their TE efficiency is limited by an extremely low intrinsic carrier concentration of ∼ 1018cm-3. In this study, it is demonstrated that systematic Cd doping triggers the onset of TE performance of BiCuSeO. The substitution of Bi3+ with Cd2+ in a series of Bi1-xCdxCuSeO (x = 0, 0.02, 0.04, 0.06, and 0.08) polycrystalline alloys induces a predictable, near-linear increase in carrier concentration, reaching 3.19 × 1020cm-3 at x = 0.08 with doping efficiency between 0.27 and 0.41 per dopant. The influence was particularly dramatic at the initial doping (x = 0.02), which boosted the carrier concentration to 1.08 × 1020cm-3 from an extremely low carrier concentration of 2.82 × 1018 of the pristine sample. This substantial increase successfully activated a high effective mass and power factor. The Boltzmann transport calculations confirm that the electrical transport properties are radically optimized in this high carrier concentration regime. Lattice thermal conductivity decreased from 1.47 W/mK at x = 0 to 1.14 W/mK for x = 0.02 at 300K, with the reduction being more pronounced gradually at higher doping levels. Consequently, the thermoelectric figure of merit zT showed a significant improvement by 70%, reaching 0.29 for x = 0.02 at 650K. The optimal TE performance was reached for x ≥ 0.04, as zT values of 0.38-0.43 were attained, representing up to 150% enhancement over the pristine sample. This study demonstrated a facile doping strategy to activate the TE performance of compounds often dismissed for their low intrinsic carrier concentration.

We investigate the thermoelectric properties of the extended Lieb lattice under the influence of intrinsic spin-orbit coupling, on-site Coulomb interaction, and an external magnetic field using the Hubbard model and linear response theory. The unique electronic structure of this system, characterized by two tunable flat bands, provides a fertile platform for controlling charge and heat transport. By systematically analyzing the electronic contributions to thermal conductivity, electrical conductivity, Seebeck coefficient, and the thermoelectric figure of merit (ZTe), we reveal how spin-orbit coupling and strong electron correlations suppress thermal conductivity while enhancing thermoelectric efficiency. Our results show that increasing the on-site Coulomb interaction and magnetic field strength significantly improves ZTe, particularly at low to intermediate thermal energy. The modulation of flat bands via spin-orbit and interaction effects plays a critical role in enhancing the density of states near the Fermi level, thereby optimizing the Seebeck response. These findings highlight the role of flat-band engineered lattices in shaping thermoelectric response and provide theoretical insights into band-structure engineering of correlated low-dimensional materials with tunable transport behavior.

Sb2Te3-based alloys have excellent thermoelectric transport properties in the medium-temperature range of 500-700K, and In-doped Sb2Te3 compositions are widely recognized as having high thermoelectric-transport efficiencies. This study investigated the thermoelectric properties of systematically Pb-doped Sb1.85In0.15Te3 (Sb1.85-xPbxIn0.15Te3, where x = 0, 0.01, 0.02, 0.03, 0.04, or 0.05). It was found that Pb2+ substitution at Sb3+ sites generated holes very effectively; thus, significantly large increases in the carrier concentration and electrical conductivity were observed. Meanwhile, the Seebeck coefficient decreased moderately owing to a large increase in the density-of-state effective mass, resulting in an increase in the power factor, especially for temperatures over 500K. The total thermal conductivity increased with the doping as a result of a large increase in electrical conductivity, while the lattice thermal conductivity gradually decreased with an increase in doping owing to the additional point defect scattering. Consequently, a high maximum zT of 0.87 at 600K was achieved for the Sb1.84Pb0.01In0.15Te3 (x = 0.01) composition, representing a 45% increase compared with that of pristine Sb1.85In0.15Te3, while a decrease in zT was seen for x ≥ 0.02 at temperatures lower than 500K, even though the thermoelectric quality factor increased for all of the Pb-doped compositions. Further analysis using a single parabolic band model demonstrated that the significant increase in carrier concentration constrained any possible further increase in zT by deoptimizing the power factor and total thermal conductivity for compositions where x ≥ 0.02 with a carrier concentration of greater than 1020cm-3.

Thermoelectric materials, which convert a temperature gradient into electric voltage and vice versa through the thermoelectric effect, have gained significant attention due to their potential applications in power generation and refrigeration. Among these materials, bismuth telluride (Bi2Te3) exhibits excellent thermoelectric performance at room temperature. The thermoelectric efficiency is determined by the material’s figure-of-merit, zT = S2σT/k, where S is the Seebeck coefficient, σ is electrical conductivity, T is absolute temperature, and k is thermal conductivity. In recent years, research on enhancing the thermoelectric properties of BiTe-based alloys has primarily focused on low-dimensional nanostructured thin films 1, 2. In particular, the thermal conductivity of these thin films can differ significantly from that of bulk materials due to structural defects and increased phonon scattering at grain boundaries and interfaces 3. The reduced thermal conductivity is advantageous, as it enhances the zT value, making thin film structures highly desirable for thermoelectric applications. While several studies have investigated the thermal conductivity of Bi2Te3 thin films, challenges persist in accurately measuring these values due to the complexity of thin-film thermal transport mechanisms 3-6.In this work, we have prepared Bi2Te3 thin films by electrodeposition and measured their thermal conductivity. The electrodeposition method is chosen as it is simple, scalable, and cost-effective compared to other approaches for preparing Bi2Te3 thin films 7-9. Two films with different thicknesses are electrodeposited onto the gold-coated glass substrate. Subsequently, both films are annealed at 200 °C for 1 hr in N2 atmosphere. The thin films are named BT-1 and BT-2 with thicknesses of 2.72 µm and 3.69 µm, respectively. Figure 1a shows the scanning electron microscopy (SEM) image of BT-1 film, which contains a Bi and Te atomic composition of 36.22% and 63.78%, respectively, as determined by energy-dispersive X-ray spectroscopy. The X-ray diffraction patterns confirm that both films possess a rhombohedral crystal structure with high orientation along the (1 1 0) plane. Bi2Te3 films exhibit negative Seebeck coefficient values, indicating their n-type characteristic. The cross-plane thermal conductivity is measured using a nanosecond pulsed light heating apparatus (NanoTR from NETZSCH), based on the time-domain thermoreflectance (TDTR) technique 10. A thin Al film is evaporated onto the Bi2Te3 thin films to act as a transducer layer. The thermoreflectance signal is measured using the front heating/front detection configuration at room temperature by NanoTR. Then, the thermal conductivity of both films is determined by fitting a simulated thermoreflectance signal to the measured one 11. To achieve this, several parameters, including density, heat capacity, interfacial thermal resistance, and the thickness of each material, are used to fit the thermoreflectance signals. The measured thermoreflectance signal (black line) and the fitted thermoreflectance signal (red dots) of the BT-1 film are shown in Figure 1b. The simulated fittings yield almost similar thermal conductivity values, 0.609 ± 0.032 W/mK and 0.616 ± 0.027 W/mK, for the BT-1 and BT-2 thin films, respectively. Acknowledgments This work received funding from Research Ireland, European Regional Development Fund under Grant Number 12/RC/2276 and from the European Union’s Horizon Europe research and innovation programme under grant agreement number 101160642 (INFERNO). The authors wish to sincerely thank Kazuko Ishikawa (NETZSCH Japan) for helpful discussions and support during measurements by NanoTR. References R. Zhang, Q. Jiang and H. Ye, Ceramics International, 2024, 50, 24932-24938.Z. Yu, X. Wang, Y. Du, S. Aminorroaya-Yamni, C. Zhang, K. Chuang and S. Li, Journal of Crystal Growth, 2013, 362, 247-251.H.-C. Chien, C.-R. Yang, L.-L. Liao, C.-K. Liu, M.-J. Dai, R.-M. Tain and D.-J. Yao, Applied Thermal Engineering, 2013, 51, 75-83.A. Zhou, W. Wang, B. Yang, J. Li and Q. Zhao, Applied Thermal Engineering, 2016, 98, 683-689.C. V. Manzano, B. Abad, M. Muñoz Rojo, Y. R. Koh, S. L. Hodson, A. M. Lopez Martinez, X. Xu, A. Shakouri, T. D. Sands, T. Borca-Tasciuc and M. Martin-Gonzalez, Scientific Reports, 2016, 6, 19129.H. Obara, S. Higomo, M. Ohta, A. Yamamoto, K. Ueno and T. Iida, Japanese Journal of Applied Physics, 2009, 48, 085506.O. Norimasa and M. Takashiri, Journal of Alloys and Compounds, 2022, 899, 163317.D.-H. Kim, E. Byon, G.-H. Lee and S. Cho, Thin Solid Films, 2006, 510, 148-153.L. M. Goncalves, C. Couto, P. Alpuim, A. G. Rolo, F. Völklein and J. H. Correia, Thin Solid Films, 2010, 518, 2816-2821.T. Baba, N. Taketoshi and T. Yagi, Japanese Journal of Applied Physics, 2011, 50, 11RA01.Y. Yamashita, K. Honda, T. Yagi, J. Jia, N. Taketoshi and Y. Shigesato, Journal of Applied Physics, 2019, 125. Figure 1

Low-symmetry thermoelectric material GeSe exhibits inherently low thermal conductivity but suppressed electrical transport properties. Here, we demonstrate that Mn doping in AgBiTe2-alloyed rhombohedral GeSe introduces band engineering and further significantly enhances lattice symmetry. Mn-induced resonant energy levels enhance the density of states effective mass and significantly optimize the Seebeck coefficient. Crucially, elevated lattice symmetry reduces deformation potential and weakens phonon-electron coupling, triggering a 185% surge in carrier mobility despite a ~1.2-fold increase in the effective mass. The synergistically optimized Seebeck coefficient and electrical conductivity enable the high-symmetry (GeMn0.005Se)0.9(AgBiTe2)0.1 sample to achieve a record average power factor of ~17 μW cm−1 K−2 over 300–673 K while retaining low lattice thermal conductivity. Consequently, a maximum ZT of ~1.50 at 673 K and an average ZT of ~0.94 (300–673 K) are achieved, yielding a single-leg thermoelectric conversion efficiency of ~6.1% under a temperature difference of 325 K. This lattice symmetry manipulation through rational doping provides a universal pathway to promote phonon-electron decoupling and enhances thermoelectric performance in low-symmetry thermoelectric materials.

Heat in crystalline materials is transported by phonons from lattice vibrations, and lattice thermal conductivity critically determines thermoelectric performance. Different from conventional approach that reduce thermal conductivity via extrinsic additives sacrificing electrical transport, here, we demonstrate a notable advancement in the n-type Mg3Sb1.5Bi0.5 by modulating phonon dynamics through lattice softening and simultaneously suppressing the phonon mean free path in a more localized manner while remaining compositionally invariant. Originating from Mg vacancies and derivative defects, elevated internal strain degrades bonding rigidity and localize phonons at the lattice-constant level, yielding an ultra-low thermal conductivity of 0.3 W m⁻¹ K⁻¹, close to the theoretical minimum. This intrinsic strategy, combined with electron concentration optimization, yields a ZTmax of 2.06 and an extraordinary ZTave of 1.58, exceeding state-of-the-art n-type materials. Furthermore, a single-leg generator and two-pair module deliver conversion efficiencies of 12.5% (ΔT = 440 K) and 7.4% (ΔT = 300 K), respectively, highlighting exceptional potential for waste heat recovery.

Ion implantation emerges as a cutting-edge method for defect engineering in crystalline materials, offering unparalleled precision in modulating thermal conductivity. In this study, we employ argon (Ar) ion implantation to manipulate the thermal and phonon transport properties of the thermoelectric material antimony telluride (Sb2Te3). By systematically varying ion implantation doses and energies, we achieve controlled defect structures, characterized comprehensively using advanced techniques such as Transmission Electron Microscopy (TEM), X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), and atomic force microscopy (AFM). The results reveal that defect-induced structural changes, including point defects, dislocations, and amorphous-like regions, significantly suppress thermal conductivity, laying the foundation for enhanced thermoelectric efficiency. This work establishes Ar ion implantation as a scalable, tunable, and transformative approach to defect engineering, unlocking new horizons for thermoelectric materials in energy conversion and advanced thermal management applications.

The increasing interest for high-performance and earth-abundant thermoelectrics has motivated attention toward sulfide-based compounds. Among them, tin sulfide (SnS) has emerged as a promising candidate, especially in its p-type form. However, progress in n-type SnS has been hindered by poor electrical transport. In this study, Se and Pb are dual-alloyed into n-type Pnma-phase SnS crystals to achieve a considerable boost in carrier concentration, and the resultant triple-conduction-band activation significantly decouples carrier mobility and effective mass, facilitating a substantial enhancement in the out-of-plane three-dimensional (3D) charge transport. Meanwhile, the 2D phonon transport is further strengthened by the reduced group velocities and low-lying optical phonon modes, significantly suppressing the lattice thermal conductivity. Consequently, an exceptional out-of-plane ZT exceeding 2.0 at 698 K and an average ZT higher than 1.1 at 300-723 K are achieved in n-type Sn0.63Pb0.37S0.55Se0.45 crystals within the Pnma-phase region. Furthermore, the as-fabricated single-leg thermoelectric device demonstrates a power generation efficiency of ∼8.3% under a temperature difference (ΔT) of 472 K, showing promise for n-type thermoelectric sulfides. This work marks a significant advancement in the earth-abundant n-type SnS thermoelectrics through triple-conduction-band engineering, promoting the construction and potential application of all SnS-based devices.

Zintl compounds of the Ca14AlSb11 structure type, particularly Yb14MSb11 (M = Mg, Mn, Zn), have emerged as leading contenders for high-temperature thermoelectric applications due to their remarkably low thermal conductivity and excellent electronic properties. In contrast, lighter arsenic-containing compounds have received less attention, as they are typically expected to have poor thermoelectric performance due to higher thermal conductivity. In this study, we have demonstrated that nonpropagating heat conduction, known as diffuson, dominates lattice thermal conductivity in Zintl arsenides of the Ca14AlSb11 structure type, resulting in exceptionally low lattice thermal conductivity. We have introduced a new member of this family, Eu14MgAs11, synthesized using metal hydride and binary precursor-based methods through ball milling and high-temperature annealing. Additionally, we have synthesized and measured the transport properties of Eu14ZnAs11, Eu14CdAs11, and Eu14Zn1.2As11 to illustrate that diffuson conduction prevails across these compositions, leading to lattice thermal conductivity of ∼0.55 W m-1 K-1 at 298 K and defying the conventional correlation between mass and lattice thermal conductivity. Moreover, the band structures of these compounds exhibit multivalley bands near the Fermi level, resulting in a Seebeck coefficient of 226 μV/K at 1252 K for the Mg analog. The combination of low thermal conductivity and high valley degeneracy allows these compounds to achieve impressive thermoelectric efficiency, with Eu14MgAs11 reaching a maximum zT of 1.3 at 1250 K. Furthermore, these findings indicate that the traditional understanding that lighter compounds exhibit high thermal conductivity does not apply to such complex crystal structures, suggesting a new direction for future thermoelectric research.

This study investigates how an energy offset modulates the thermoelectric conversion and electronic properties in molecular junctions based on phenylpyridyl isomers (PYPHE derivatives). By systematically varying the positions of nitrogen (N) atoms in the PYPHE groups, three structurally similar isomers were designed, and their charge transport behaviors in both electrical and temperature fields were examined. Experimental results reveal that the positional isomerization of N atoms can enhance thermoelectric properties by more than twofold while simultaneously improving the rectification ratio. Ultraviolet photoelectron spectroscopy (UPS) measurements and density functional theory (DFT) calculations demonstrate that the highest occupied molecular orbital (HOMO) of the molecules can be tuned closer to the Fermi level of the electrode, thereby reducing the energy offset. This optimization leads to improved thermoelectric conversion efficiency and rectification performance. This work elucidates precise nanoscale control over thermoelectric and conductance properties through molecular isomerization, offering new strategies for designing high-performance dual-functional molecular devices.

Thermoelectric materials enable the direct conversion of heat into electricity, but progress is often limited by challenges in reproducibility and stability. Bi2O2Se has recently attracted attention as a promising candidate; however, reported transport properties of undoped polycrystalline samples vary by several orders of magnitude, complicating its use as a baseline for doping studies. In this work, we investigate the sources of variability and identify key factors including precursor contamination, reactions with quartz ampoules and graphite dies, grain size effects, and surface oxidation. To mitigate these issues, we employed calcination of Bi2O3 precursors, synthesis with controlled temperature gradients, coarse-fraction powders, and hot pressing in Si3N4 dies. The resulting polycrystalline Bi2O2Se exhibits improved reproducibility, reduced sensitivity to thermal cycling, and characteristic transport values around σRT ≈ 500 S·m−1 and S ≈ −300 μV·K−1 at room temperature. This is a good starting point for further doping studies and a prerequisite of thermoelectric efficiency studies in the future, which can reveal the true thermoelectric potential of this material.

The rapid development of self-powered microelectronics demands thermoelectric devices (TEDs) that can simultaneously achieve high energy conversion efficiency and silicon micro-fabrication compatibility. While for conventional bulk TEs, their incompatibility with silicon micro-manufacturing restricts microelectronic integration. 2D materials, though CMOS-fabrication-friendly and widely explored for microelectronic devices, face critical limitations in thermoelectric energy conversion efficiency due to their low zT values (<0.2) stemming from unfavorable thermal conductivity-power factor tradeoffs. These challenges are overcome through orbital-property-driven dimensional engineering of hybrid MoS2/organic superlattices, which synergistically enhances electrical transport while suppressing thermal conductivity. Strain-adaptive intercalation of tert-butylamine (TBA) molecules creates MoS2 bilayer superlattices exhibiting an electronic structure crossover between monolayer-like and bulk-like characteristics, thereby maximizing the density of states near the Fermi level. The optimized MoS2 bilayer/TBA hybrid superlattice achieves a breakthrough zT of 0.6 at 373 K - 12-fold higher than monolayer counterparts and 100× surpassing bulk crystals. This represents the highest experimentally reported zT for 2D material-based TEDs, approaching performance benchmarks of commercial bulk TEs. The work establishes a paradigm of dimensional engineering in hybrid superlattices, thus enabling integration of high-efficiency 2D materials-based TEDs into silicon microelectronics-a critical step toward self-powered IoT systems and wearable technologies.

Abstract We investigate the effect of interlayer coupling on thermoelectric properties of atomically thin CaGe2 using first-principles calculations. By systematically varying the layer number from monolayer to trilayer, we demonstrate how interlayer coupling changes the electronic structure. This causes a transition from semiconducting to semimetallic behavior, consequently reducing thermoelectric performance. Specifically, the monolayer CaGe2 achieves a power factor of 1.80 mWm-1K-2, significantly higher than multilayer structures, with an electron doping concentration of 8.53×1019 cm-3. These results show that interlayer coupling systematically reduces thermoelectric efficiency through band gap reduction. Our findings highlight the potential of monolayer CaGe2 as a promising candidate for thin-film thermoelectric materials. Further experimental studies are needed to realize its practical applications.

Hydrogenated few layer graphene, also called thin film diamond, two-dimensional diamond or diamane are promising novel nano-materials with wide and direct band gap. A theoretical investigation is carried out to study the thermal and thermoelectric properties of hydrogenated graphene-based materials, namely graphane, bilayer (2LD), and trilayer diamane (3LD). Phonon dispersion relations, calculated within the harmonic approximation (HA), confirm their dynamical stability. The quasi-HA is then employed to assess the volume-dependent quantities, revealing positive thermal expansion coefficients for both diamane structures across the entire temperature range, in contrast to the negative expansion observed in graphane at low temperatures. The lattice thermal conductivity is obtained by solving the linearized Boltzmann transport equation using both the single-mode relaxation-time approximation and the exact iterative scheme which at 300 K, have values of 574, 1314, and 1282 W·m-1⋅K-1for graphane, 2LD, and 3LD, respectively. It highlights the influence of hydrogenation and interlayer bonding on the conductivity. Mode-resolved analysis indicates that low-frequency acoustic phonons are the primary contributors to heat conduction, with increased lifetimes in multilayered structures. Thermoelectric properties are evaluated within the constant relaxation-time approximation, revealing a significant enhancement of the Seebeck coefficient upon hydrogenation. Among the studied systems, 2LD displays the best thermoelectric performance, reaching a maximum figure of merit (ZT) of approximately12×10-3at room temperature. These results demonstrate the tunability of thermal transport and thermoelectric efficiency in hydrogenated graphene structures, underscoring their potential for nanoscale thermal management and energy conversion applications.

Wearable thermoelectric devices exhibit great potential in utilizing the temperature gradient between the human body and the surrounding environment to harvest energy, providing a sustainable and maintenance-free power source for wearable applications. However, traditional two-dimensional (2D) flexible thermoelectric devices are inherently limited by their planar configurations, which restrict them to in-plane heat collection and hinder the effective capture of out-of-plane temperature gradients. This limitation often results in a reduced thermoelectric conversion efficiency in practical wearable applications. To address this issue, a unique braided fabric-based thermoelectric generator (TEG) with superior wearing comfort and mechanical flexibility was designed to harvest out-of-plane temperature gradients in this study. Segmented p- and n-type thermoelectric coatings were applied on the braiding yarn to fabricate thermoelectric legs. The braided fabric bracelet TEG containing 12 p-n pairs could generate a maximal open-circuit of 8.42 mV at a temperature difference of 30 K. This study presents an innovative approach that may facilitate the advancement of TEGs for practical wearable applications.

Inspired by the remarkable electronic properties of experimentally synthesized two-dimensional antimonene (Sb) and ferroelectric In2Se3 semiconductors, the electronic and thermoelectric properties of the ferroelectric In2Se3/Sb heterostructure are theoretically explored using first-principles calculations and Boltzmann transport theory. The results show that the electronic transport properties of the individual monolayers are improved in the In2Se3/Sb heterostructure, as evaluated with the HSE06 hybrid functional. The lattice thermal conductivity at room temperature is significantly lower for the heterostructure compared to the individual monolayers, owing to the strong coupling between optical and acoustic phonon modes, which leads to a reduction of group velocity in the In2Se3/Sb heterostructure. Remarkably, it exhibits low lattice thermal conductivity (up to 1.1 W K-1 m-1) and a high Seebeck coefficient (up to 2030 μV K-1). The estimated figure of merit for p-type doping in the heterostructure is around 3.6 at 700 K. Furthermore, the In2Se3/Sb heterostructure demonstrates impressive thermoelectric conversion efficiency (up to 22%) and thermionic refrigeration efficiency (up to 23.8% of the Carnot limit) at room temperature, emphasizing its potential for advanced cooling applications. The In2Se3/Sb heterostructure exhibits desirable heat capacity and an improved figure of merit, highlighting its potential as a strong candidate for effective thermoelectric devices.