Boltzmann Equation Research Articles

Unique mass-dependent lattice thermal conductivities of orthorhombic MX2 (M = Pd, Pt; X = S, Se): a comparative study

It is generally believed that lattice thermal conductivity (κL) decreases with increasing atomic mass. Here, by combining first-principles calculations and Boltzmann transport equation, we demonstrate that the κL of orthorhombic MX2 (M = Pd, Pt; X = S, Se) do not always follow the conventional mass dependence. Among the three dynamically and mechanically stable compounds, it is found that the PdSe2 containing heavier anions possesses smaller κL compared with the PdS2. If we focus on the cations, however, the κL of the PtSe2 is anomalously higher than that of the PdSe2, as evidenced by significantly enhanced phonon relaxation time. Detailed analysis indicates that the lanthanide-contraction effect of the Pt element leads to enhanced interatomic bonding, which consequently reduces the scattering phase space and lattice anharmonicity of the PtSe2. Our work highlights the fundamental mechanisms governing the phonon transport properties, especially for the system with elements crossing the lanthanide series.

Optimal decay of the Boltzmann equation

The Boltzmann equation is a typical example of partially dissipative equations, where the linearized collision operator is positive definite with respect to the microscopic part and the dissipation of the hydrodynamic part is discovered from the coupling structure between the transport operator and the linearized collision operator. Guo and Wang (Comm. Partial Differential Equations, 37, 2012) developed a general energy method for proving the optimal time decay rates of the solution to such type of equations in the whole space; however, the decay rate of the highest order spatial derivatives of the solution is not optimal. In this paper, by incorporating the high‐low frequency decomposition in the energy estimates, both linearly and nonlinearly, we prove the optimal decay rates of any high order spatial derivatives of the low frequency part of the solution to the Boltzmann equation and the almost exponential decay rate of the high frequency part, which imply in particular the optimal decay rate of the highest order spatial derivatives of the solution. Moreover, the velocity‐weighted assumption of the initial data required in Guo and Wang (Comm. Partial Differential Equations, 37, 2012) is removed by capturing the time‐weighted dissipation estimates via the time‐weighted energy method. The method can be applied to the compressible Navier–Stokes equations and many partially dissipative equations in kinetic theory and fluid dynamics.

Ultralow thermal conductivity in Si–Ge nanograin mixtures: A cost-effective granular material for thermoelectric applications

This paper presents a theoretical study of the thermal conductivity of Si–Ge nanograin mixtures using a multiscale computational methodology based on solving the Boltzmann transport equation for phonons with first-principles techniques. A size-dependent correction factor is developed to account for the spatial dependence of the phonon distribution function on nanograin size, with parameters derived from the phonon properties of infinite Si and Ge crystals. This approach makes it possible to accurately calculate the thermal conductivity within a single nanograin, using force constants obtained from first-principles calculations. Thermal energy transport by phonons across grain boundaries is modeled by accounting for phonon transmission by two-phonon processes, weighting specular, and diffuse transmission for each phonon mode as a function of the root-mean-square roughness of the boundary relative to the phonon wavelength. The boundary thermal conductance model, previously validated against experimental data, is implemented using first-principles techniques. This approach excludes specular transmission for phonon modes with specific symmetries while ensuring conservation of the total number of modes in each symmetry class. The study examines the influence of grain size, nanograin mixture composition, temperature, and boundary asperities on the thermal conductivity of nanograin mixtures.

Non-Classical Heat Transfer and Recent Progress

Abstract Heat transfer in solids has traditionally been described by Fourier's law, which assumes local equilibrium and a diffusive transport regime. However, advancements in nanotechnology and the development of novel materials have revealed non-classical heat transfer phenomena that extend beyond this traditional framework. These phenomena, which can be broadly categorized into those governed by kinetic theory and those extending beyond it, include ballistic transport, phonon hydrodynamics, coherent phonon transport, Anderson localization, and glass-like heat transfer, among others. Recent theoretical and experimental studies have focused on characterizing these non-classical behaviors using methods such as the Boltzmann transport equation, molecular dynamics, and advanced spectroscopy techniques. In particular, the dual nature of phonons, exhibiting both particle-like and wave-like characteristics, is fundamental to understanding these phenomena. This review summarizes state-of-the-art findings in the field, highlighting the importance of integrating both particle and wave models to fully capture the complexities of heat transfer in modern materials. The emergence of new research areas, such as chiral and topological phonons, further underscores the potential for advancing phonon engineering. These developments open up exciting opportunities for designing materials with tailored thermal properties and new device mechanisms, potentially leading to applications in thermal management, energy technologies, and quantum science.

Zero-dimensional simulations of DC ns-pulsed plasma jet in N2 at near atmospheric pressure: validation of the vibrational kinetics

Abstract A Direct Current (DC) nanosecond (ns)-pulsed plasma jet fed with N2 at near atmospheric pressure (20 000 Pa) is studied using a transient zero-dimensional (0-D) model coupled with a two-term Boltzmann equation solver. Good agreement is observed between the simulated and measured plasma properties: including the electron density and the ratios of the N2(v = 1, 2, 3, 4) densities to the gas density. A variety of theoretical approaches are considered to determine the Vibrational-Vibrational (V-V) and Vibrational-Translational (V-T) rate coefficients. For the V-V kinetics, the simple form of an Harmonic Oscillator (sfHO), the Schwartz–Slawsky–Herzfeld (SSH) and the Forced Harmonic Oscillator (FHO) approaches are used. The SSH approach used in this study is an improved version based on the pure SSH approach. For the V-T kinetics, the sfHO, a fit function of the Semi-Classical (ffSC) calculations and a fit function of the Quasi-Classical Trajectory (ffQCT) calculations are used. The influence of these different approaches on the calculated temporal evolution profiles of the vibrational distribution functions (VDFs) within one pulse modulation cycle is revealed. It is observed that the use of these different approaches does not strongly affect the densities of the low vibrational levels (v < 5), whereas larger influences on the higher level densities are found. In addition, it is found that the simulated evolution of the VDFs are sensitive to the probabilities of the neutral wall reaction N2(v) + wall → N2(v − 1) in the range of 1 × 10−2 to 1 × 10−4. A further analysis of the wall quenching probabilities of N2(0 < v < 58) is of importance for a more accurate prediction of the VDFs.

An evaluation of the hybrid Fokker–Planck-DSMC approach for high-speed rarefied gas flows

The Direct Simulation Monte Carlo (DSMC) method has been widely used for simulations of rarefied gas flows. It has been proven that the numerical solution of the DSMC method converges to the Boltzmann equation, providing a solid physical foundation for high Knudsen numbers. However, many aerospace engineering problems include both low and high-density regions in a single domain, making the DSMC method computationally expensive. Over the past decade, the particle Fokker–Planck (FP) method has been studied as a means to reduce computational costs near the continuum regime. While enhancing efficiency, the FP method loses physical accuracy at high Knudsen numbers. Aiming for universal accuracy and efficiency across the whole range of Knudsen numbers, the hybrid FP-DSMC method has been studied. Nevertheless, consistent comparisons among the DSMC, FP, and hybrid FP-DSMC methods have received limited attention so far. This paper presents a consistent comparative study of the DSMC, FP, and hybrid FP-DSMC methods to assess the accuracy and efficiency of the hybrid FP-DSMC method. The hybrid FP-DSMC solver is developed based on the open-source SPARTA framework. The benchmark problems include supersonic flow in a planar nozzle, hypersonic flow around a cylinder, and hypersonic flow around a THAAD-like missile. The results demonstrate that the hybrid FP-DSMC method can be more efficient than the DSMC method while being more accurate than the FP method. The speed-up achieved by the FP-DSMC method ranged from 1.5 to 14 times compared to the converged DSMC simulation.

On the Derivation of the Linear Boltzmann Equation from the Nonideal Rayleigh Gas

On the Derivation of the Linear Boltzmann Equation from the Nonideal Rayleigh Gas

Differential quadrature lattice Boltzmann method for simulating fluid flows

In this study, a novel method for simulating incompressible flows using the lattice Boltzmann method is presented, aiming to improve robustness. This method is enhanced by the Qadyan numerical method. In the Qadyan method, Partial differential equations are solved using semi-discrete schemes combined with the differential quadrature method. To discretize the spatial derivatives of the lattice Boltzmann equation, the upwind differential quadrature method is employed, while the first-order forward difference scheme and/or fourth-order Runge-Kutta method handle the temporal term. The decision to exclude more complex methods stems from their requirement for refined computational grids. This work focuses on achievable results with similar types of uniform grids. The proposed scheme introduces and evaluates a novel method for solving both steady and unsteady problems. The present numerical method is validated by solving five benchmark problems, including heat diffusion on a slab, Stokes’ first problem, Taylor-Green vortex flow, flow around a flat plate, and flow in a lid-driven cavity. Reasonable agreements are obtained between the solutions obtained using this method and those from analytical/other numerical approaches. The Qadyan formulation delivers more accurate results compared to the finite-difference lattice Boltzmann method, (FDLBM), without requiring an increase in the number of grids. Notably, the novel Qadyan method achieves this increased accuracy without introducing additional complexity to the standard lattice Boltzmann method or resorting to non-uniform grids. This is possible due to the nature of the differential quadrature method, which utilizes more combinations of candidate stencils. The Qadyan method has a higher computational cost in comparison with the FDLBM.

Widening the frequency bandgap and reducing thermal conductivity in phononic crystals by tuning structural parameters using a novel computational simulation method

AbstractThis paper introduces and models a phononic structure based on single-crystal silicon, aiming to investigate the width of its frequency bandgap and the impact of key parameters on thermal conductivity. The modeled phononic crystal structure features a periodic arrangement of cylindrical holes in a silicon matrix. This research holds the potential to enhance thermal management performance of thermal metamaterials. Utilizing a 3D finite element method (FEM) model in COMSOL, we have computed phonon dispersion to estimate thermal conductivity. The study systematically has explored the influence of phononic crystal parameters—specifically, porosity, lattice constant, and thickness—along with their interactions on both thermal conductivity and frequency bandgap width.A comprehensive investigation of these parameters has been conducted for their optimization to achieve the maximum frequency bandgap width and minimum thermal conductivity using the response surface method model. Eigenfrequencies and wave vector parameters are extracted from the finite element model using a MATLAB script. Subsequently, thermal conductivity is calculated through the Callaway–Holland model, a simplification of the Boltzmann transport equation (BTE).Our results indicate that the frequency bandgap begins to form at approximately 43% porosity for a lattice constant and thickness of 100 nm each. Furthermore, adjusting the parameters led to a significant reduction in thermal conductivity, decreasing from 43.89 W m−1 K−1 to 0.39 W m−1 K−1. The novelty of our research lies in thermal conductivity control of phononic crystal metamaterials through their parameter variations, or a predictive method of thermal conductivity and its parameter sensitivity. This study advances the state of the art in phononic crystal metamaterial research, contributing to improved thermal management performance by enlarging frequency bandgaps.Overall, our findings deepen the understanding of how porosity, lattice constant, and thickness influence thermal conductivity and frequency bandgap width. They offer valuable insights into optimizing phononic crystal parameters, enhancing thermal management performance, and designing more efficient and effective phononic crystal structures.

Enhancing thermoelectric and radiation shielding performance of novel LaFe0.8Mn0.2Sb12 skutterudites for energy applications

We explore the structural, optoelectronic, and thermoelectric properties of LaFe0.8Mn0.2Sb12 skutterudites using first-principles computations and semi-classical Boltzmann Transport equations. These materials are classified as semiconductors exhibiting band gaps of 0.55 eV and 1.8 eV for spin-up and down polarizations. Valence band maxima (VBM) and conduction band minima (CBM) lie on the gamma points, indicating direct band gaps for both spin channels. The band structure, density of states, and optical characteristics reveal that the material is a semiconductor. The optical reflectivity and complex dielectric function were calculated for a wide range of photon radiation to understand these compounds' optical properties. The transport parameters were investigated using electrical conductivity, thermal conductivity, the Seebeck coefficient, the power factor, the heat capacity, and the figure of merit determined using the Boltztrap code. The LaFe0.8Mn0.2Sb12 has a Seebeck coefficient of 5.77×10−6 V/K (Up), whereas the down channel has a 4.2×10−6 V/K. The highest figure of merit is 0.99, and as a result, the theoretical findings provide a robust foundation for upcoming experimental research. In this study, utilize the Phy-X program to evaluate the radiation shielding capabilities of LaFe0.8Mn0.2Sb12, focusing on critical parameters like mass attenuation coefficients (γmac) and half-value layers (γhvl), essential for optimizing protection against hazardous ionizing radiation. Computational study of energy-renewable and thermoelectric properties enables experimenters to investigate fresh applications for predicting photovoltaic materials with atomic-level accuracy.

First‐Principles Study of the Effects of High‐Order Anharmonicity on the Thermal Transport Properties and Thermoelectric Effects in the Lattice Dynamics of 12 New Full–Heusler Compounds X2YTe (X = Na, K, Rb, Cs; Y = Zn, Cd, Hg)

AbstractIn this study, advanced first‐principles calculations combined with self‐consistent phonon theory and the Boltzmann transport equation are used to assess the thermoelectric properties of novel Full–Heusler materials X2YTe (X = Na, K, Rb, Cs; Y = Zn, Cd, Hg). These materials exhibit low formation energies, facilitating synthesis under standard conditions. This analysis showed that lattice anharmonicity increases with the atomic mass of X and decreases with the atomic mass of Y due to the rattling effect of Y atoms. Significant rattling effects are identified, prompting the inclusion of higher‐order anharmonic effects. By renormalizing the phonon spectrum and accounting for three‐phonon and four‐phonon scattering, the mechanisms behind the low lattice thermal conductivity in these compounds is uncovered. The combination of low lattice thermal conductivity and high power factors resulted in remarkable thermoelectric figure of merit values at optimal doping concentrations and temperatures. Notably, except for Na2ZnTe and Na2HgTe, all other materials surpassed the long‐standing figure of merit record of less than 3, with Rb2ZnTe achieving a figure of merit of 8.11 at 700 K with an n‐type doping concentration of 2 × 1019. The inclusion of spin‐orbit coupling led to less than a 10% reduction in the thermoelectric figure of merit, underscoring the superior thermoelectric performance of these materials.

LBM-DEM modeling of particle-fluid interactions on active small solar bodies

Aeolian-like surface features observed on small Solar System bodies have piqued interest in their underlying formation mechanisms. Understanding the evolution of fluid-solid interactions is crucial for elucidating the nature of cometary activity. We established a resolved fluid-particle simulation approach and implemented it into our self-developed DEMBody and LBMCoupler codes to simulate the wind erosion process on comet 67P. We developed this novel framework by applying the lattice Boltzmann method-discrete element method (LBM-DEM) in a low-gravity and rarefied atmosphere environment. The inter-particle forces were modeled using the Hertz contact model, friction, and cohesion. The fluid field was calculated by solving the lattice Boltzmann equations, which use the distribution function as the variable. The fluid-particle forces were modeled using the partially saturated cells method, in which the force is calculated based on the populations of the fluid cells occupied by the solid phase. We conducted 2D and 3D validation simulations and a series of simulations of a regolith layer as a preliminary application to validate the framework. The validation results of the drag coefficient under 2D and 3D conditions are in good agreement with previous theoretical and numerical estimates. Additionally, the wind erosion process on the surface of comet 67P is reproduced using the presented approach. This preliminary application show that the threshold velocity to initiate grain motion on comet 67P is about $25$ $ m/s$, which is consistent with the observations that sediment transport driven by winds frequently occurs near the perihelion of comet 67P. The proposed LBM-DEM framework can be successively applied to simulate the fluid-solid interaction on small solar bodies that have extremely low-gravity and rarefied atmosphere environments. Future works based on this tool and focused on aeolian geologic landforms, such as sand dunes, can help us understand the dynamics of cometary activity.

Horizontal Heat Flux Spread in an Inner Corner of Buildings

This study investigates fire separation distances as essential means of passive fire protection in building design. The focus is on the inner corner configuration of building exterior walls, which represents the worst-case scenario for façade fire spread outside of a building. The inner-corner configuration appears to increase the intensity of the radiative heat flux due to reflection and reradiation of heat. Comprehensive approaches for determining fire separation distances around the various façade geometries can be found, but none of them is focused on detailed descriptions of the unprotected area in an inner corner. A medium-scale scenario was chosen and was experimentally validated with a radiant panel for a better understanding of heat flux spread. This paper compares the experiment with analytical and numerical models. The analytical model is based on the Stefan–Boltzmann law and the calculated configuration factor as per Eurocode 1. The numerical model combines radiative and convective components of the heat flux because convection is non-negligible near the heat source. Experimental data confirm the prediction based on the numerical and analytical model and show agreement. The final increase in heat flux due to the corner configuration investigated at the medium scale reaches up to 29%.

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.

First-principles studies on the electronic and thermal transport properties of twin graphene and its analogues

The novel two-dimensional (2D) carbon allotropes with various carbon networks have provided an unprecedented platform to explore fascinating device applications beyond graphene. In this work, the electronic and thermal transport properties of the twin graphene and its structural analogues, i.e., γ-graphyne, twin T-graphene, and twin 4–8 graphene, have been systematically revealed through first-principles calculations. Our results confirm the energetic and dynamical stability of the twin graphene family, and the intrinsic semiconducting nature of these 2D carbon sheets superior to graphene. Based on the solution of the phonon Boltzmann transport equation, the evaluated thermal conductivity of the considered 2D carbon sheets indicates that the absence of acetylenic linkages in carbon networks leads to a relatively enhanced heat transfer capacity, i.e., a higher thermal conductivity in the twin graphene family than the γ-graphyne case. More interestingly, a way to effectively tune thermal transport properties in the twin graphene family has been proposed via the utilization of atom-embedded carbon nanocages. Our results indicate that a notable 63.8% reduction in thermal conductivity can be achieved for twin graphene through the embedding of Ti atoms into the nanocages, exhibiting great potential for robust thermal management in low-dimensional carbon networks.

Giant and negative magnetoresistances in conical magnets in the nonequilibrium Boltzmann equation approach

We study magnetotransport in conical helimagnet crystals using the nonequilibriun Boltzmann equation approach. Spin dependent magnetoresistance exhibits dramatic properties for high and low electron concentrations at different temperatures. For spin up electrons we find negative magnetoresistance despite only considering a single carrier type. For spin down electrons we observe giant magnetoresistance due to depletion of spin down electrons with an applied magnetic field. For spin up carriers, the magnetoresistance is negative, due to the increase in charge carriers with a magnetic field. In addition, we investigate the spin dependent Hall effect. If a magnetic field reaches some critical value for spin down electrons, giant Hall resistance occurs, i.e. Hall current vanishes. This effect is explained by the absence of spin down carriers. For spin up carriers, the Hall constant dramatically decreases with field, due to the increase in spin up electron density. Because of the giant spin dependent magnetoresistance and Hall resistivity, conical helimagnets could be useful in spin switching devices.

First principles investigations of linear and nonlinear optical, radiation shielding and thermoelectric properties of the non-centrosymmetric Ba-based chalcogenides Ba2In2X5 (X=S, Te)

We explore the structural, elastic, optoelectronic, Radiation Shielding, and thermoelectric properties of Ba2In2X5 (X = S, Te) using first-principles computations and semi-classical Boltzmann Transport equations. These materials are classified as semiconductors exhibiting band gaps of 2.0 eV and 3.0 eV for both investigated NLO compounds that have more significant direct band gaps of superior optical birefringence and second-order NLO coefficients. The bonding properties have been investigated by analyzing the electron charge density (ECD) contour of the (1 0 1) crystallographic plane. It is clear from the reflectivity spectra that both compounds have a high degree of reflectivity, which could make them useful as UV and visible light shields. From 0 to 14.0 eV, the approximated reflectivity values, R (ω), are displayed against the incident photon energy. Therefore, the reflectivity is around 30 % before E ≈ 12.0 eV and 40 % reflection at ∼13.0 eV. Phase matching is possible for both compounds detected, as shown by the birefringence computations. Furthermore, the radiation shielding properties of Ba2In2S5 and Ba2In2Te5 have been evaluated using Phy-X software, demonstrating their potential effectiveness in medical and nuclear energy applications. The thermoelectric properties display N-type nature at low temperatures when the Seebeck coefficient changes from N to P-type at higher temperature ranges. These compounds have remarkable optical and thermal properties, rendering them highly attractive materials for thermoelectric and optoelectronic devices.

Comparative analysis of thermoelectric properties in bulk 2H and monolayer MoS2: a first-principles study at high temperatures

The pursuit of high-efficiency heat-to-electricity conversion is one of the indispensable driving forces toward future renewable energy production. The two-dimensional (2D) transition metal dichalcogenide, such as molybdenum disulfide (MoS2), is at the forefront of research due to its outstanding heat propagation features and potential applications as a thermoelectric material. Using the first-principles density functional theory coupled with the semi-classical Boltzmann transport equation within the constant relaxation time approximation, we present the thermoelectric and energy transport in the bulk 2H and monolayer MoS2 material system. In order to advance the underlying physics, we calculate several crucial transport parameters such as electrical conductivity, electronic thermal conductivity, Seebeck coefficient, and power factor as a function of the reduced chemical potential for different doping types and temperatures, in addition to the electron energy dispersion relation of the material system. Our comprehensive study employs the Shankland interpolation algorithm and the rigid band approximation to attain a high degree of accuracy. This thorough investigation reveals the high Seebeck coefficient of 1534 and 1550 μ V/K at 500 K for the bulk 2H and monolayer MoS2, respectively. Furthermore, the ultrahigh power factor values of 9.21 × 1011 and 3.69 × 1011 Wm −1 K −2 s −1 are shown at 800 K in the bulk 2H and monolayer MoS2, respectively. Based on the power factor results, our in-depth analysis demonstrates that the bulk 2H MoS2, when compared to monolayer MoS2, exhibits great potential as a promising semiconducting thermoelectric material for advanced high-performance energy device applications.

Ultralow thermal conductivity and excellent thermoelectric performance in Janus Bi2X2Y (X=Se, Te; Y=S, Se, Te) monolayers induced by suppressed membrane effect

We use density functional theory (DFT) implemented in the Vienna Ab initio Simulation Package (VASP) combined with Boltzmann transport equations to investigate the relationships between the structure, phonon hybridization, transport and thermoelectric properties of two-dimensional (2D) Janus Bi2X2Y (X=Se, Te; Y=S, Se, Te) monolayers. Among them, Janus Bi2Te2S monolayer shows a unique ultralow lattice thermal conductivity (1.09 W·m−1·K−1 at 300 K) and excellent thermoelectric performance. We find that, by suppressing the membrane effect of 2D materials to enable the negative-positive conversion of the Grüneisen parameter of the out-of-plane acoustic (ZA) phonon modes, the three-phonon scattering of the material can be effectively enhanced thereby reducing their lattice thermal conductivity. Besides, we also find the suppression of the membrane effect is highly correlated to the non-orthogonal bond angles. Our results indicate a new path to reduce the lattice thermal conductivity of 2D materials and are meaningful for further theoretical and experimental research on the development of high-performance thermoelectric materials.

Electronic, optical, and thermoelectric behaviour of KCuX (X = S, Se, Te) monolayers.

In the past few decades, two-dimensional (2-D) materials gained huge deliberation due to their outstanding electronic and heat transport properties. These materials have effective applications in many areas such as photodetectors, battery electrodes, thermoelectrics, etc. In this work, we have calculated structural, electronic, optical, and thermoelectric properties of KCuX (X = S, Se, Te) monolayers (MLs) with the help of first-principles-based calculations and semi-classical Boltz- mann transport equation (BTE). The phonon dispersion calculations demonstrate the dynamical stability of the KCuX (X = S, Se, Te) MLs. Our results show that the monolayers of KCuX (X = S, Se, Te) are semiconductors with band gaps of 0.193 eV, 0.26 eV, and 1.001 eV respectively, and therefore they are suitable for photovoltaic applications. The optical analysis illustrates that the maximum absorption peaks of the KCuX (X = S, Se, Te) MLs are located in visible and ultraviolet (UV) regions, which may serve as a promising candidate for designing advanced optoelectronic devices. Furthermore, thermoelectric properties of the KCuS and KCuSe MLs, including See- beck coefficient, electrical conductivity, electronic thermal conductivity, power factor, and figure of merit, are calculated at different temperatures 300 K, 600 K, and 800 K. Additionally, we also focus on the analysis of Gru ̈neisen parameter and various scattering rates to further explain their ultra-low thermal conductivity. Our results show that KCuS and KCuSe possess ultra-low lattice thermal conductivity value of 0.15 Wm-1K-1 and 0.06 Wm-1K-1 respectively, which is lower than those of recently reported KAgSe (0.26 Wm-1K-1 at 300 K) and TlCuSe (0.44 Wm-1K-1 at 300 K), indicating towards the large value of ZT. These materials are found to possess desirable thermoelectric and optical properties, making them suitable candidates for efficient thermoelectric and optoelectronic device applications.