Fermi Level Research Articles

Proton Ionic Liquid Modulates Hydrogen Coverage and Subsurface Absorbed Hydrogen to Enhance Pd Metallene Electrocatalytic Semi-hydrogenation of Alkynols.

Electrochemical semi-hydrogenation of alkynols to produce high-value alkenols is a green and sustainable approach. Although Pd can exhibit excellent semi-hydrogenation properties, its intrinsic mechanism still lacks in-depth study. Herein, a proton ionic liquid (PIL)-modified Pd metallene (Pdene@PIL) is synthesized for the electrocatalytic semi-hydrogenation of 2-methyl-3-butyn-2-ol (MBY) to 2-methyl-3-buten-2-ol (MBE). The PIL modification of Pdene@PIL resulted in an MBY conversion of 96.1% and MBE selectivity of 97.2%, respectively. Theoretical calculations indicate the electron transfer between Pdene and PIL, leading to easier adsorption of MBY on the Pd surface. The d-band center of Pdene@PIL shifts away from the Fermi level, which weakens the adsorption of over-hydrogenated intermediates. At the same time, the PIL modification facilitates the adsorption of surface-adsorbed hydrogen (H*ads) and inhibits the formation of subsurface-absorbed hydrogen (H*abs). In particular, the PIL modification optimizes Hads* coverage, reduces the reaction energy of the rate-determining step (C5H8O*-C5H9O*), and inhibits HER. The reduction of H*abs formation inhibits the transfer of Pd to PdHx and suppresses the over-hydrogenation. This work provides new insights into the modulation of H* to enhance the alkynol electrocatalytic semi-hydrogenation reaction (ESHR) process from the perspective of surface modification.

Luminescence properties of dislocations in α-Ga2O3

Abstract Dislocations in epitaxial lateral overgrown α-Ga2O3 are investigated using hyperspectral
cathodoluminescence spectroscopy. The dislocations are associated with a
reduction of self-trapped hole related luminescence (ca. 3.6 eV line) which can be
ascribed to their actions as non-radiative recombination sites for free electrons, to a
reduction in free electron density due to Fermi level pinning or to electron trapping
at donor states. An increase in the intensity of the ca. 2.8 eV and 3.2 eV lines is
observed at the dislocations, suggesting an increase in donor-acceptor pair transitions
and providing strong evidence that point defects segregate at dislocations.

Tailoring electrochemical CO2 reduction selectivity over CuSn by modulating surface oxidation state with infrared laser treatment

Infrared laser treatment was used to precisely modify the surface structure of CuSn electrodes, effectively fine-tuning the selectivity of reduction products. With increasing laser power, the metallic Cu and Sn surfaces became more oxidized, and the Sn/Cu composition ratio varied with depth and further changed post-EC reaction. The diversity of reduction products, including C1 (CO, CH4, and formate), C2 (C2H4, ethanol, acetate, acetaldehyde, and glycolaldehyde), and C3 (propanol and isopropanol) compounds, shifted towards a more selective production of C1 (CO and formate) products. These tailored behaviors are attributed to variations in interfacial electronic structures, oxidation states, composition ratios, and the interaction between CO2 and the density of states (Cu, O, and Sn) near the Fermi level. The laser treatment method enables precise tuning of electrode surfaces, modulation of reduction products, and enhancement of selectivity. Moreover, this technique presents a novel approach for electrode design in the field of CO2 reduction, offering new avenues for optimizing catalytic performance.

Structural, Optical, and Magnetic Properties of Brownmillerite KBiFe2O5 and KBiFe1.95Ti0.05O5+ via Reactive Templated Method.

Brownmillerite KBiFe2O5 (KBFO) and KbiFe1.95Ti0.05O5+ (KBFTO) ceramics were synthesized using the prereacted nanopowders of KFeO2 (KFO) and BiFeO3 (BFO), and KFO and BiFe0.95Ti0.05O3+ (BFTO), respectively, via the reactive templated method. The powder X-ray diffraction patterns confirmed the monoclinic phase of the KBFO and KBFTO samples. The incorporation of Ti4+ at Fe3+ site prevented the formation of a secondary phase (Bi2Fe4O9) in the KBFTO sample. Our experimentally determined lattice parameters for the orthorhombic P2/c KBFO and KBFTO are consistent with our density functional theory (DFT) computed lattice parameters (within a 5% error). Scanning electron microscopy images revealed an average grain size of ∼1.38 and 0.85 μm for KBFO and KBFTO, respectively. The calculated optical band gaps of the KBFO and KBFTO using the Kubelka-Munk function from their UV data were found to be 1.69 and 1.71 eV, respectively. The measured surface area of KBFTO (1.339 m2 g-1) obtained from BET analysis was double that of KBFO (0.698 m2 g-1). KBFTO's room-temperature magnetization was 0.986 emu g-1, which was twice that of the KBFO, while its room-temperature conductivity measured using impedance spectroscopy was 5.69 × 10-3 S m-1 which was 10 times that of KBFO. Notably, our DFT calculations showed that the small Ti dopant concentration enhanced the partial density of states (PDOS) above the Fermi level. It shifted the Fermi level toward higher energy, and the oxygen PDOS for KBFTO was significantly enhanced relative to KBFO, which ultimately helped improve the conductivity.

Diradicals as Topological Charge Carriers in Metal-Organic Toy Model Pt3(HIB)2.

We explore the eclipsed stacking of a metal-organic Kagome lattice containing heavy-metal nodes. Our model is Pt3(HIB)2, a hypothetical but viable member of a well-known family of hexaaminobenzene based metal-organic frameworks (MOFs). Applying space group theory, it is shown how molecular diradicals, brought into play by a noninnocent ligand, become topologically nontrivial bands when moving in a periodic potential. Three factors are required to enable this: (1) eclipsed stacking, which shifts the Fermi level near a symmetry-protected band crossing (2) the emergence of an electride-like band that renders the topological invariant equal to 1, thus nontrivial, and (3) Pt-induced spin-orbit coupling, to turn the crossing into a bulk band gap. The electride band, with its unforeseen role, bears kinship to the interlayer band in hexagonal superconductors. It places its charge density in the voids of the crystal, rather than around the atomic nuclei, and we name it a "pore band". While the synthesis of truly conductive MOFs has proven challenging, the analysis shows that intrinsically nonlocal physics may emerge from tunable molecular building blocks. With the richness of redox-active MOF chemistry, this offers a pathway to tailored topological electronics.

Understanding the Impact of SAM Fermi Levels on High Efficiency p-i-n Perovskite Solar Cells.

Completing the picture of the underlying physics of perovskite solar cell interfaces that incorporate self-assembled molecular layers (SAMs) will accelerate further progress in p-i-n devices. In this work, we modified the Fermi level of a nickel oxide-perovskite interface by utilizing SAM layers with a range of dipole strengths to establish the link between the resulting shift of the built-in potential of the solar cell and the device parameters. To achieve this, we fabricated a series of high-efficiency perovskite solar cells with no hysteresis and characterized them through stabilize and pulse (SaP), JV curve, and time-resolved photoluminescence (TRPL) measurements. Our results unambiguously show that the potential drop across the perovskite layer (in the range of 0.6-1 V) exceeds the work function difference at the device's electrodes. These extracted potential drop values directly correlate to work function differences in the adjacent transport layers, thus demonstrating that their Fermi level difference entirely drives the built-in potential in this device configuration. Additionally, we find that selecting a SAM with a deep HOMO level can result in charge accumulation at the interface, leading to reduced current flow. Our findings provide insights into the device physics of p-i-n perovskite solar cells, highlighting the importance of interfacial energetics on device performance.

Correlated topological flat bands in rhombohedral graphite

Flat bands and nontrivial topological physics are two important topics of condensed matter physics. With a unique stacking configuration analogous to the Su-Schrieffer-Heeger model, rhombohedral graphite (RG) is a potential candidate for realizing both flat bands and nontrivial topological physics. Here, we report experimental evidence of topological flat bands (TFBs) on the surface of bulk RG, which are topologically protected by bulk helical Dirac nodal lines via the bulk-boundary correspondence. Moreover, upon in situ electron doping, the surface TFBs show a splitting with exotic doping evolution, with an order-of-magnitude increase in the bandwidth of the lower split band, and pinning of the upper band near the Fermi level. These experimental observations together with Hartree-Fock calculations suggest that correlation effects are important in this system. Our results demonstrate RG as a platform for investigating the rich interplay between nontrivial band topology, correlation effects, and interaction-driven symmetry-broken states.

Ultralow lattice thermal conductivity in K2AuBi and its thermoelectric properties

Thermoelectric materials are best known for their prowess to transform the environment’s waste heat into electricity. In an endeavor to explore new thermoelectric prospects, in the present study, we investigate K2AuBi using density functional theory-based first-principles simulations. From our simulations, we find an intrinsically low lattice thermal conductivity of 0.43 W m−1 K−1 at 300 K in K2AuBi. Based on our detailed analysis, we find the reasons for such a low value of lattice thermal conductivity as, low phonon group velocities, short phonon lifetimes, anharmonicity in the lattice vibrations, and significant mean square displacements of K and Au atoms. The large mean square displacements hint at weak bonding and anharmonicity in the lattice vibrations, favoring more phonons scattering. We also find that the vibrations of K-atoms can be related to rattlers, conducive to low lattice thermal conductivity. Our simulations predict a high value, ∼784 μV K−1, of Seebeck coefficient at 700 K on account of the large density of states in the vicinity of Fermi level. Combining our computed lattice thermal conductivity with electrical transport properties, we obtain a high figure of merit, ZT∼ 1.04, at 700 K in K2AuBi.

Dry Reforming of Methane (DRM) over Hydrotalcite-Based Ni-Ga/(Mg, Al)Ox Catalysts: Tailoring Ga Content for Improved Stability

Dry reforming of methane (DRM) is a promising way to convert methane and carbon dioxide into syngas, which can be further utilized to synthesize value-added chemicals. One of the main challenges for the DRM process is finding catalysts that are highly active and stable. This study explores the potential use of Ni-based catalysts modified by Ga. Different Ni-Ga/(Mg, Al)Ox catalysts, with various Ga/Ni molar ratios (0, 0.1, 0.3, 0.5, and 1), were synthesized by the co-precipitation method. The catalysts were tested for the DRM reaction to evaluate their activity and stability. The Ni/(Mg, Al)Ox and its Ga-modified Ni-Ga/(Mg, Al)Ox were characterized by N2 adsorption–desorption, Fourier Transform Infrared Spectroscopy (FTIR), H2-temperature-programmed reduction (TPR), X-ray diffraction (XRD), thermogravimetric analysis (TGA) and Raman techniques. The test of catalytic activity, at 700 °C, 1 atm, GHSV of 42,000 mL/h/g, and a CH4: CO2 ratio of 1, revealed that Ga incorporation effectively enhanced the catalyst stability. Particularly, the Ni-Ga/(Mg, Al)Ox catalyst with Ga/Ni ratio of 0.3 exhibited the best catalytic performance, with CH4 and CO2 conversions of 66% and 74%, respectively, and an H2/CO ratio of 0.92. Furthermore, the CH4 and CO2 conversions increased from 34% and 46%, respectively, when testing at 600 °C, to 94% and 96% when the catalytic activity was operated at 850 °C. The best catalyst’s 20 h stream performance demonstrated its great stability. DFT analysis revealed an alteration in the electronic properties of nickel upon Ga incorporation, the d-band center of the Ga modified catalyst (Ga/Ni ratio of 0.3) shifted closer to the Fermi level, and a charge transfer from Ga to Ni atoms was observed. This research provides valuable insights into the development of Ga-modified catalysts and emphasizes their potential for efficient conversion of greenhouse gases into syngas.

Theory-driven design of local spin-state modulation at atomically dispersed iron sites for enhanced CO2 electroreduction

Herein, density functional theory (DFT) was used to guide the systematic design of highly efficient single-atom electrocatalysts to improve the kinetics of the CO2 reduction reaction (CO2RR). We present a novel class of catalysts that exhibit magnetic-proximity-induced exchange splitting (spin polarization). The design of these catalysts involved the precise modulation of d-shell energy levels at metallic sites and the subsequent alteration of the atomic/molecular orbitals of the adsorbed intermediates. To validate the effectiveness of our design strategy, we introduced neighboring nitrogen (N) doping near the Fe-N4 coordination environment, demonstrating the successful manipulation of the local spin state of the active sites. The results of the theoretical calculations align with the experimental results, with remarkable selectivity exceeding 90 % at low potentials (<-0.5 V vs. RHE) and sustained electrocatalytic activity for over 24 h. In situ characterization further revealed that a modulated local spin state led to a decrease in the occupation of the Fe 3d spin-down electronic states below the Fermi level. Concurrently, electrons migrated to the frontier antibonding orbitals of *COOH. This dual effect resulted in a lower reaction energy (ΔG), representing a thermodynamic benefit, and accelerated proton transfer to *COOH, representing a kinetic benefit, collectively enhancing the electrocatalytic process.

Increasing the Efficiency of Thermoelectric Conversion of Solar Energy

The article considers the latest achievements in the field of thermionic conversion of solar energy. The key aspects of thermionic emission, the problems of reducing the electrode work function and increasing the efficiency of devices are analyzed. It is shown that diamonds doped with phosphorus can be an attractive material for the purposes of thermionic emission. In this case, the presence of donor states can significantly narrow the space charge region, and at the same time reduce the potential barrier in the work function. The studies also found that the most successful and widely used method for overcoming the space charge effect is filling the interelectrode gap with cesium. The efficiency of thermionic conversion devices for solar energy increases by 1.6 times. Particular attention is paid to the use of new materials, such as nanostructures and carbon nanotubes, as well as promising technologies, such as photonic enhancement of thermionic processes. The analysis of the results showed that the photonic enhancement of the electron yield due to illumination is greater in p-type silicon, as predicted by theoretical models. The thermionic current increases by 1.7 times compared to silicon. The distance between the quasi-Fermi level and the Fermi level in n-type silicon is less than this distance in p-type silicon. As a consequence, the number of electrons in the conduction band is smaller. Methods for combating the space charge effect and optimizing the configuration of energy conversion systems are discussed.

Effects of W alloying on the electronic structure, phase stability, and thermoelectric power factor in epitaxial CrN thin films

CrN-based alloy thin films are of interest as thermoelectric materials for energy harvesting. Ab initio calculations show that dilute alloying of CrN with 3 at. % W substituting Cr induce flat electronic bands and push the Fermi level EF into the conduction band while retaining dispersive Cr 3d bands. These features are conducive for both high electrical conductivity σ and high Seebeck coefficient α and, hence, a high thermoelectric power factor α2σ. To investigate this possibility, epitaxial CrWxNz films were grown on c-sapphire by dc-magnetron sputtering. However, even films with the lowest W content (x = 0.03) in our study contained metallic h-Cr2N, which is not conducive for a high α. Nevertheless, the films exhibit a sizeable power factor of α2σ ∼ 4.7 × 10−4 W m−1 K−2 due to high σ ∼ 700 S cm−1, and a moderate α ∼ − 25 μV/K. Increasing h-Cr2N fractions in the 0.03 &amp;lt; x ≤ 0.19 range monotonically increases σ, but severely diminishes α leading to two orders of magnitude decrease in α2σ. This trend continues with x &amp;gt; 0.19 due to W precipitation. These findings indicate that dilute W additions below its solubility limit in CrN are important for realizing a high thermoelectric power factor in CrWxNz films.

Triggering Asymmetric Layer Displacement Polarization and Redox Dual-Sites Activation by Inside-Out Anion Substitution for Efficient CO2 Photoreduction.

Sluggish bulk charge transfer and barren catalytic sites severely hinder the CO2 photoreduction process. Seeking strategies for accelerating charge dynamics and activating reduction and oxidation sites synchronously presents a huge challenge. Herein, an inside-out chlorine (Cl) ions substitution strategy on the layered polar Bi4O5Br2 is proposed for achieving layer structure-dependent polarization effect and redox dual-sites activation. Cl ions in the bulk phase shrink the halogen layer interspace by 8‰, triggering asymmetric [Bi4O5]2+ layer displacement polarization, prolonging the average photocharge lifetime to 201.8ps. Meanwhile, surface substituted Cl ions enhance the electron-donating capability of neighboring Bi atoms, activating the intrinsic Bi reduction sites, and increasing H2O molecule adsorption on nearby intrinsic O oxidation site (cal. by 0.105eV), also self-donating as an alien oxidation site. Besides, Cl upshifts the p-band center closer to the Fermi level, facilitating the reactant adsorption. Therefore, the energy barrier for CO2 activation and rate-limiting *COOH intermediate formation steps are significantly decreased. Without cocatalysts and sacrificial reagents, inside-out Cl-substituted Bi4O5Br2 delivers a remarkable CO2-to-CO photoreduction rate of 50.18µmol g-1 h-1, being one of the state-of-the-art catalysts. This finding offers insights into exploiting polarization at the molecular-level and enhances understanding of catalytic site activation.

Tunable and polarization-dependent electromagnetically induced transparency analogy in graphene-based terahertz metasurfaces

In this paper, we theoretically and numerically demonstrate a tunable and polarization-dependent electromagnetically induced transparency analogy based on graphene terahertz metasurfaces. The unit cell of the metasurface consists of three-layer graphene strips embedded in a silicon grating. The dynamic adjustment of the transparent window can be achieved by changing the coupling distance between the graphene layers and the polarization direction of the incident lights. The operation mechanism behind the phenomenon can be attributed to the near-field interaction and electromagnetic coupling of modes in graphene strips. Furthermore, the full wave electromagnetic simulations obtained by the finite-difference time-domain method agree well with the theoretical fitting results based on the three-harmonic oscillator model. In addition, by changing the Fermi levels, it can not only realize the outstanding slow-light effects with a maximum group index of 3750 but also obtain the four-frequency asynchronous optical switch function in terahertz regions. Therefore, our proposed metamaterial device may have potential applications in image switching, optical switches, slow-light device, optical communication, and optical storage.

Two-Dimensional Vertical Transistor with One-Dimensional van der Waals Contact.

Two-dimensional (2D) materials enable vertical field effect transistors (VFETs), which provide an alternative path for scaling down the channels of transistors. The challenge is the short channel effect when the thickness of the 2D channel decreases to ∼10 nm. Here, we show that a VFET with an ultrashort channel can be accomplished by employing a semimetal carbon nanotube (CNT) as a 1D van der Waals (vdW) contact. The CNT-VFETs with 5-10 nm MoS2 channels exhibit high on/off ratios exceeding 105, low subthreshold swing values of 160-120 mV/dec, and high current densities over 104 A/cm2. Such a switch even works with an ∼ 3.4 nm thick channel. The excellent comprehensive performance can be ascribed to the reduced short channel effect as the sub-2 nm CNT contact has weaker electrostatic screening to the gate, a reduced Fermi level pinning effect, and a highly tunable barrier. The VFETs with 1D vdW contacts hold great promise for ultrascaled transistors and are prospective in future nanoelectronics and nano-optoelectronics.

0D/1D p-n heterostructured composite of bismuth ferrite perovskite clusters on sodium titanate nanotube arouse exceptional blue-light-driven photooxidation

This study describes the synthesis of a 0D/1D p-n heterostructured composite of bismuth ferrite perovskite clusters on sodium titanate nanotubes prepared using an in-situ hydrothermal method. BiFeO3/Na2Ti3O7 (BFT) nanocomposite, forming a p-n heterojunction due to the equilibrium of Fermi level, exhibits exceptional blue-light-driven photo-oxidation activity with an exceptional benzyl alcohol conversion rate of 29.64 mmolproduced BAD·g−1 h−1. The outstanding performance originates from the promotion of photogenerated charge separation and effective inhibition of charge recombination due to internal electric field of p-n heterojunction. Density functional theory calculations combined with femtosecond transient absorption spectroscopy distinctly confirms the efficient separation and transfer of photogenerated carriers to be S-scheme charge transfer mechanism over the p-n heterojunctions. Furthermore, in-situ infrared spectroscopy combined with XPS results demonstrate the strong adsorption of benzyl alcohol and weak adsorption of benzaldehyde on BFT, which facilitates the transformation of reactant and desorption of product. This study provides a simple and effective approach to enhance photocatalytic selective oxidation reactions.

Ab-initio prediction of gigantic anomalous Nernst effect in ferromagnetic monolayer transition metal trihalides

The anomalous Hall conductivity of all transition metal trihalides was explored using first-principles calculations. Employing the Fukui-Hatsugai-Suzuki method, we found that ferromagnetic monolayersXBr3(X= Pd, Pt) possessed the quantized anomalous Hall conductivity (QAHC) with and without carrier doping. Due to unique QAHC, their transverse thermoelectric properties ofXBr3(X= Pd, Pt) were investigated. Employing the semi-classical Boltzmann transport theory, the transverse thermoelectric coefficient of each monolayer was analyzed. Anomalous Nernst coefficients (ANCs) of theXBr3monolayers were prominent both at and near the Fermi level. Under an assumed relaxation time of 10 fs, the maximum ANCs for the PdBr3(PtBr3) monolayer reached -54.1 (-23.3)µV K-1atT=300 K upon doping with 1.21 × 1014(5.64 × 1013) holes cm-2. The large ANCs of theXBr3monolayers were attributed to the opening of a narrow bandgap generated by spin-orbit coupling both at and near the Fermi level, which led to a large Seebeck-induced charge current and large anomalous Nernst conductivity. These results suggest that ferromagneticXBr3monolayers have significant potential for application in thermoelectric devices.

Internal Capsulation Via Self-Cross-linking and π-Effects Achieves Highly Stable Perovskite Solar Cells.

Pursuing high stability becomes the core challenge in realizing the widespread application of perovskite solar cells (PerSCs). Here, a practical internal-capsulation strategy is proposed by introducing cross-linkable methacrylate analogs upon the perovskite layer, hindering ion migration and preventing lead leakage to achieve stable PerSCs. Butyl methacrylate (UMA) and benzyl methacrylate (BMA) can chemically interact with the perovskite layer, especially for the BMA dimer with significant π-interactions among the hanging benzene rings. Such configuration facilitated more compact coordination, thereby restoring the Fermi level of perovskite to a defect-free state and reducing carrier recombination losses. Moreover, by integrating the self-cross-linking and intermolecular π-effect, the application of BMA upgraded the internal capsulation from linear protection to a compact mesh-like scale. Consequently, the application of BMA not only boosted the efficiency to 25.31% but also greatly enhanced the stability of the perovskite layer, especially for water resistance and preventing lead linkage. The internal capsulation strategy upgrading from linear to mesh-like marked an innovative direction in protecting the perovskite layer, paving the way for more sustainable PerSCs in further application.

Tunable interfacial properties of monolayer GeSb2Te4 on metal surfaces

Abstract Atomically thin monolayer (ML) GeSb 2 Te 4 (GST) holds promising prospects in non-volatile memory applications because of its high non-homogeneous crystallization rate. In GST-based devices, the interaction between GST and metals is crucial, as it affects the electronic properties. Herein, based on first-principles calculations, we investigate the interaction and Schottky barrier height of contacts formed by the combination of ML GST with various metals. It is found that the interfaces of GST with Pt, Pd, Ir and W exhibit strong interaction, characterized by large binding energies ranging from 1.394 to 1.015 eV , and the interfaces between GST and Cu, Ag and Au display weak interaction. For the seven contacts, Ag and W form Ohmic contacts with ML GST, while Cu, Au, Pd, Ir, and Pt form n-type Schottky contacts, with Schottky barrier heights ranging from 0.029 to 0.353 eV . The strong Fermi level pinning at GST-metal interface is observed with a pinning factor of 0.378. Additionally, altering the interfacial distance and optimizing the layers of GST enable a transition from Ohmic contact to Schottky contact. These findings provide crucial guidance for the design and optimization of electronic devices based on phase change materials like GST.

Effect of AFM ordering on thermoelectric responses of Mg3X2 (X: C, Si, Ge) monolayers : a DFT insight

Two-dimensional materials have gained a lot of attention in the last few decades due to their potential applications in thermoelectric and nano-electronic devices. This study systematically presents the mechanical, electronic and thermoelectric characteristics of two-dimensional honeycomb-kagomeMg3X2(X:C,Si,Ge) structures in the framework of density functional theory computations and by solving semiclassical Boltzmann transport equation. The geometrical stability of these structures is validated by phonon spectrum and molecular dynamics simulations. Following the elastic constants, we have inferred that all the systems are mechanically stable and brittle in nature. Lower values of Debye temperature of all structures suggest thatMg3X2monolayers should have lower values of lattice thermal conductivity compared to graphene. Electronic structure calculations indicate that these materials are semimetallic in their nonmagnetic phase. All the structures display remarkably low lattice thermal conductivity (0.9-1.5 W (mK)-1) due to a large scattering factor and higher anharmonicity. The presence of sharp density of states peaks close to the Fermi level, arising from nearly flat and dispersionless band in the antiferromagnetic (AFM) arrangement, is poised to enhance the Seebeck coefficient, thereby potentially boosting the thermoelectric performance. The estimated values of thermoelectric figure of merit (ZT) are around 0.78 and 0.67 forMg3Si2andMg3Ge2structure respectively in AFM phase atT= 700 K. These outcomes of our findings suggest thatMg3X2monolayers exhibit substantial promise for thermoelectric device application.