Thermoelectric Properties Research Articles

Calculation of structural, electronic, optical, dynamic and thermoelectric properties of monolayer made of carbon and nitrogen

Calculation of structural, electronic, optical, dynamic and thermoelectric properties of monolayer made of carbon and nitrogen

Effect of transition metals (Fe, Ru and Os) on the elastic, thermodynamic, electronic, magnetic and thermoelectric properties of three Nd-filled arsenide skutterudites based on first-principles computations

Elastic, electronic, magnetic, thermodynamic, and thermoelectric properties of three neodymium-filled skutterudites NdT4As12 (T = Fe, Ru and Os) have been investigated using density functional theory. The bulk moduli increase with the atomic numbers of the transition metals. All materials are stiff, while the Os compound is the stiffest. A considerable ionic contribution is seen in their inter-atomic bonding. The Fe compound possesses the highest Debye temperature, while the Os compound has the highest melting temperature. GGA+U formalism predicts the semimetallic nature of all the compounds, but their total DOS differs near the Fermi level in both spin channels. The contributions of the Nd-f and T-d electrons differ in the three compounds and two methods. GGA+U predicts the highest magnetic moment in the Fe compound, followed by the Ru and Os compounds. The thermoelectric figure of merit shows no systematic variation with z of the transition metals and in the high temperature region it increases with temperature pretty fast. The highest value of ZT is 0.32 in the Ru compound in the spin-down channel while it is 0.24 in the spin-up channel in the Fe compound, both at 1000 K.

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.

KCaAs and KCaP: promising half-Heusler compounds for UV protection and thermoelectric applications

This study investigates the structural, electrical, optical, and thermoelectric properties of the half-Heusler compounds KCaAs and KCaP using the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method within the framework of density functional theory. Our analysis reveals that both compounds exhibit favourable characteristics for high-performance applications. Specifically, KCaAs and KCaP show high static refractive indices and significant reflectivity in the ultraviolet (UV) range, making them ideal for UV protection and optical devices. Thermoelectric analysis indicates that both materials are p-type semiconductors with high Seebeck coefficients at low temperatures, high electrical conductivity, and relatively low thermal conductivity. The temperature-dependent figure of merit ( ZT ) reveals robust thermoelectric performance across a wide temperature range, with maximum ZT values of approximately 0.77 for both compounds. These results suggest that KCaAs and KCaP are promising candidates for thermoelectric applications, offering significant potential for energy conversion and sustainable energy solutions.

Heat pipe-enhanced two-stage thermoelectric harvester based on phase change material

The thermoelectric generator (TEG) technology is important for improving energy efficiency. However, the TEG limited by poor thermoelectric material properties and thermal transfer strategies faces challenges in achieving excellent heat harvesting capacity, especially for large-temperature gradients. Herein, we reported a heat pipe-enhanced two-stage thermoelectric generator (HTTEG) enabled by bismuth alloy-based PCM for effective space waste thermal harvesting. We comprehensively explored the effects of different thermal-enhanced strategies on HTTEG performance. Compared with copper plate and horizontal layout, the effective thermal conductivity obtained by vertical-planar heat pipe is 1.1 × 104 W/mK enhanced by 79.2 and 33.0 times, which has outstanding advantages in achieving considerable temperature difference and excellent thermoelectric harvesting capacity of the HTTEG. We also systematically discussed the thermoelectric properties of heat pipe-enhanced one-stage TEG (HOTEG) and HTTEG by simulation and LED test bench. The results show that the bismuth alloy-based PCM with considerable latent thermal capacity and remarkable heat transfer characteristics can suppress temperature fluctuations and expand thermoelectric harvest interval, achieving excellent power output capacity. Compared with the HOTEG, the thermoelectric power achieved by HTTEG is 4.45 W enhanced by 581.8 %, because optimizing the spatial layout of stage-two thermoelectric modules to the high-temperature gradient interval achieves remarkable heat harvesting efficiency.

Optical and thermoelectric properties of layer structured Ba2XS4 (X = Zr, Hf) for energy harvesting applications

The main objective of this research is to provide a comprehensive insight into the optical and thermoelectric properties of layer structured Ba2XS4(X = Zr, Hf) for energy harvesting applications using Density Functional Theory (DFT) and semiclassical Boltzmann transport theory. There is a good match between the computed lattice parameters and the available experimental data. Both compounds are thermodynamically and mechanically stable and they are soft, ductile, machinable, and elastically anisotropic. The indirect band gaps are found to be 1.03 eV for Ba2ZrS4 and 1.48 eV for Ba2HfS4. Both compounds possess a mixture of ionic and covalent bonding confirmed by charge density distribution and Mulliken bond population analysis. The maximum absorption is in the ultraviolet regions (∼13.6eV) of light spectra. The total thermal conductivity increases with temperature due to increasing trend of electronic thermal conductivity. The total thermal conductivity at 700 K along c-axis is 4.6 (6.1 W/mK) for Ba2ZrS4 (Ba2HfS4). For p-type Ba2ZrS4 (Ba2HfS4), power factor (PF) is about 7 (5.7) mW/mK2, whereas for n-type it is about 4 (3.9) mW/mK2 at 700 K along c-axis. The power factors of the studied compounds are much higher than those of the reported GeTe and SnSe which would create great interest for further study. The predicted ZT values at 700 K for p-type Ba2ZrS4 and Ba2HfS4 are 0.7 and 0.6, respectively. These values may further be improved through reduction of thermal conductivity and tuning ductility employing known suitable strategies such as alloying and nano-structuring. Finally, Ba2ZrS4 and Ba2HfS4 can be considered new eco-friendly alternatives to previously studied toxic lead-based thermoelectric materials. Their unique advantages of high thermodynamic stability, non-toxic nature and high performance make them strong candidate for sustainable energy solutions.

Analyzing the structural, optoelectronic, and thermoelectric properties of InGeX3 (X = Br) perovskites via DFT computations

The Electronic and optical properties of InGeX3(X = Cl, Br) were examined by adopting the density functional theory (DFT) approach. We applied the GGA + Trans-Blaha modified Becke–Johnson (TB-mBJ) technique to acquire the precise bandgap of 1.52 and 0.98 eV of the compounds InGeX3(X = Cl, Br) respectively which suggests the direct bandgap at (M-M). The stability of the material is confirmed by the formation energy (– 2.83 = Cl; – 2.35 = Br) and Mechanical stability. Primarily elastic constants were extracted for each of the materials under scrutiny, and these values then served to gauge all of the materials’ mechanical properties. The assessed Poisson’s and Pugh’s ratios for the materials InGeCl3 and InGeBr3 were verified to identify the degree of ductility. The quasi-harmonic Debye model additionally covers the temperature and pressure dependence on thermodynamic parameters, particularly volume, specific heat capacity (Cv) at constant volume, and the Gruneisen parameter (γ) in the range of 0–800 K and 0–5 GPa. It is anticipated that InGeCl3 and InGeBr3 will have static dielectric constants of 4.01 and 5.74, respectively. InGeX3(X = Cl, Br) also reveals significant absorption in the high UV spectrum. The thermoelectric properties have also been calculated vdata-element-id="9QNfR3VHbcMHX_W0fJCYp" data-element-type="html" style="display: initial; visibility: initial; opacity: initial; clip-path: initial; position: relative; float: left; top: 0px; left: 0px; z-index: 1 !important; pointer-events: none;" />ia boltztrap2 code using a k mesh of around 1,50,000 points.

Exploration of structural, electrical, and thermoelectric properties of two-dimensional [formula omitted] in three phases through ab initio investigations

In this study, the structural, electrical, and thermoelectric properties for three phases of two-dimensional WTe2 have been investigated using first-principles study and semiclassic Boltzmann theory. The results of the electronic density of states have represented band gaps of 1.026, 1.021, and 1.048 eV for phase 1, phase 2, and phase 3, respectively. Furthermore, the largest value of the Seebeck coefficient at 300 K belonged to phase 2 with a value of 1585.21 μV/K at the chemical potential of 0.45 eV. In addition, the largest value of electrical conductivity per relaxation time was related to phase 1 at 300 K with the value of 3.42 × 1020Ω−1 m−1 s−1 at the chemical potential of -1.94 eV. Moreover, the largest value of the thermoelectric power factor per relaxation time occurred for phase 1 at 700 K with a value of 48.62 × 1016μW m−1 K−2 s−1 at the chemical potential of -1.17 eV.

Intermediate-spin state of Co ions in magnetic and thermoelectric properties of double perovskite Ba2CoNbO6

Double perovskite Ba2CoNbO6, obtained by pyrolysis of nitrate-organic mixtures, was studied by XRD, XRF, DFT, AC/DC-magnetization, specific-heat, thermoelectric, and ESR methods. The sample has cubic symmetry space group Pm3m with a = b = c = 4.0074(11) Å. Deficiency in oxygen ions shows the presence of Co ions in both 3+ and 2+ valency. According to AC-magnetization and specific-heat data, Ba2CoNbO6 demonstrates spin-glass ordering at TSG = 30 K at external field value of 0.1 kOe. This temperature of spin glass transition drops with field power increase down to complete suppression at 10 kOe. The effective magnetic moment determined using the Curie-Weiss approximation is 4.29 μB, which is consistent with the theoretical estimation for Co ions in the intermediate-spin state. The peak at T = 90 K, observed in the temperature dependence of the specific heat and accompanied by a peak in the ESR linewidth, is possibly due to the structural transition at this temperature. The Seebeck coefficient of the compound is S = 4–6.5 μV/K and the band gap obtained within the small-polaron-jump conductivity model is ΔE = 0.284 eV in the temperature range of 350–550 K connected with DFT calculation. An intensity ESR line, related to Co2+ ions, was observed in ESR spectra.

Tuning the photocatalytic performance of halide perovskites for efficient solar hydrogen production: A DFT study of CsGeCl3-xXx (X= Br, I)

Photoelectrochemical water splitting holds immense potential for sustainable hydrogen production to address mounting energy demands. However, the development of efficient and cost-effective photocatalysts remains a significant challenge. Perovskites, recognized for their cost-effectiveness and tunable characteristics, show potential as viable candidates in this context. Our investigation is the first to mark the photocatalytic efficacy of CsGeCl3. The findings reveal a modest solar-to-hydrogen (STH) efficiency of 0.74 % due to its wide bandgap energy. Halide mixing with iodine and bromine significantly improves the STH efficiencies, reaching approximately 8.47 %. In addition, applying uniaxial compressive stress further boosts the efficiency to 14.6 %. In this study, we employed the density functional theory (DFT) through the WIEN2k software to scrutinize the structural, electronic, optical, photocatalytic, and thermoelectric properties of all the studied structures. Furthermore, the study evaluated the compounds' capacity for CO2 photoreduction, susceptibility to degradation, and the influence of pH on their photocatalytic performance. The insights gained from this work contribute to the development of efficient and cost-effective perovskite-based photocatalysts for renewable hydrogen production.

Understanding the thermoelectric properties of organic semiconductors from a polaronic perspective

Understanding the thermoelectric properties of organic semiconductors from a polaronic perspective

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.

Unravelling Optoelectronic and Transport Properties in RuZrX (X=Si, Ge) Alloys: Insights from DFT

AbstractThe structural, mechanical, electronic, and thermoelectric properties of RuZrSi and RuZrGe half‐Heusler alloys were thoroughly examined using the full‐potential linearized augmented plane‐wave (FP‐LAPW) method within the WIEN2k code, based on Density Functional Theory (DFT). The study utilized the Perdew‐Burke‐Ernzerhof generalized gradient approximation (GGA‐PBE) and the Tran‐Blaha‐Johnson (TB‐mBJ) approximations for the exchange‐correlation potential. The findings reveal that both alloys are semiconductors with indirect band gaps, and they are ductile, anisotropic, and mechanically stable. These properties make them suitable for various practical applications. The electronic analysis confirms the semiconducting nature of RuZrSi and RuZrGe due to their indirect band gaps. Mechanically, both alloys show ductility and stability, enhancing their potential usability. Additionally, their thermoelectric properties are notable, with high Seebeck coefficients (S) and a significant figure of merit (ZT), indicating strong performance in thermoelectric devices. Optical properties, including the dielectric function and absorption coefficients, suggest these materials have considerable potential for photovoltaic and optical applications, especially in the UV and visible light spectrum. While these results are promising, experimental validation is required to confirm the theoretical predictions made in this study.

Exploring the electronic, magnetic and thermoelectric properties of TbPtBi half-Heusler: DFT study

Abstract In this investigation, we employed density functional theory to scrutinize the structural, electronic, magnetic, thermoelectric, and phonon properties of the topological half-Heusler (HH) TbPtBi compound. The stable phonon dispersion spectrum affirms the dynamical stability of the compound. The inclusion of spin-orbit coupling (SOC) significantly influenced the compound’s electronic and thermoelectric properties. The density of state (DOS) confirmed the impact of SOC on the topologically non-trivial metallic behavior of TbPtBi under the equilibrium lattice constant. The SOC altered the DOS at the Fermi level, leading to band splitting and a notable 70% reduction in state density. The Tb-4f electrons in the compound induce total magnetization in AFM (−5.93 µB/cell) and FM (5.94 µB/cell) phases, while SOC eliminates this magnetization. The thermoelectric performance of TbPtBi under compressive and tensile strain has been systematically studied. The result indicate that compressive strain causes a notable increment in Seebeck coefficient and Power factor (20.4 × 1011 W K−2 m−1) of this compound at room temperature. High thermoelectric performance under compressive strain in the HH compound TbPtBi might open new avenues for investigating other topological thermoelectric materials.

Structural, electronic, optical and thermoelectric properties of FrSnI3-xFx (X=0, 1, 2, 3) perovskites using the TB-mBJ approach

In this study, we investigate the structural, optical, electronic, and thermoelectric properties of FrSnI3-xFₓ (x = 0, 1, 2, 3) perovskites using density functional theory with the modified Becke-Johnson method (TB-mBJ) for exchange correlation functions. This research is the first theoretical investigation of these promising materials. Our results show that each variant of the perovskite exhibits p-type semiconductor behavior, and that the energy gap of FrSnI₃ can be tuned by substituting an iodine atom with fluorine. This substitution causes a significant variation in the energy gap, ranging from 1.169 eV to 2.951 eV. In particular, the FrSnI₂F compound stands out with a direct gap of 1.539 eV, making it an ideal candidate for solar cell applications. Optical properties, including real and imaginary dielectric function components, absorption and refractive indices, highlight the performance of these materials. Their high absorption capabilities suggest that these perovskites can be tailored and integrated into optical and optoelectronic devices in a variety of spectral ranges.Furthermore, thermoelectric property calculations using BoltzTrap software show that FrSnI3-xFₓ (x = 0, 1, 2, 3) has a promising Seebeck coefficient and an impressive figure of merit approaching unity at high temperatures. These results underscore the immense potential of these materials in thermoelectric applications, opening the door to new possibilities in energy conversion technology.

Effects of lattice instability on the thermoelectric behavior of kagome metal ScV6Sn6

Kagome metal ScV6Sn6 has been a subject of interest due to the emergence of a first-order structural phase transition with intriguing charge density wave behavior below the transition temperature Tc ∼ 92 K. To explore the thermoelectric properties and provide experimental insights into the nature of the phase transition, we have carried out a combined study by means of the electrical resistivity, Seebeck coefficient, and thermal conductivity measurements on single crystalline ScV6Sn6. Pronounced features near Tc have been characterized by all measured physical quantities. In particular, the Seebeck coefficient exhibits a marked reduction as lowering temperature across Tc, attributed to an imbalance of the contribution from different type of carriers induced by the structural phase transition. From the examination of the electronic and lattice thermal conductivities, we obtained a confirmation that the observed enhancement at Tc is essentially caused by the change of the lattice thermal conductivity, demonstrating the primary importance of lattice distortions for the heat transport of ScV6Sn6. In addition, the lattice thermal conductivity above Tc was found to increase monotonically with temperature. We associated the peculiar phenomenon with lattice fluctuations, highlighting the essence of structural instability in the kagome lattice ScV6Sn6. These results add to the knowledge about the thermal transport properties in kagome materials with a hexagonal HfFe6Ge6-type structure.

PEDOT:PSS Films With Very High Thermoelectric Properties Through Water‐Swollen Assisted Reduction With a Tetrakis(dimethylamino)ethylene Solution

AbstractThermoelectric (TE) materials have attracted significant attention because they can be used to directly harvest waste heat into electricity. Organic TE materials like poly(3,4‐ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) have advantages including high mechanical flexibility, low cost, and low intrinsic thermal conductivity. However, their TE properties are notably inferior to their inorganic counterparts. Here, PEDOT:PSS films with very high thermoelectric properties through the sequential treatments with H2SO4, water, and ethanol solution of tetrakis(dimethylamino)ethylene (TDAE) are reported for the first time. The PEDOT:PSS films can exhibit a Seebeck coefficient of 58.2 µV K−1 and electrical conductivity of 1552 S cm−1, and the corresponding power factor is 526 µW m−1 K−2. The water treatment prior to the TDAE solution treatment is crucial for the high TE properties of PEDOT:PSS films. Without the water treatment, the control PEDOT:PSS films exhibit a Seebeck coefficient of only 32.4 µV K−1 and electrical conductivity of 1124 S cm−1, and the corresponding power factor is only 118 µW m−1 K−2. The effect of the water treatment on the Seebeck coefficient is attributed to the swelling of PEDOT:PSS films, which facilitates the penetration of TDAE from solution into the polymer films and thus the reduction of PEDOT:PSS.

Analysis of Thermoelectric Properties of Hot-deformed Bismuth Telluride Sintered Materials

Bismuth telluride (Bi2Te3)-based alloys are widely used for thermoelectric cooling and power generation at low temperatures, and they are the only commercially available materials for thermoelectric applications below 500 K. The rhombohedral unit cell with a large c/a lattice constant ratio consisting of - Te-Bi-Te-Bi-Te- stacked layers inevitably brings about a large anisotropy in transport properties, which is why texturing is very important in polycrystalline Bi2Te3</sub alloys for maximum performance. In this report, p and n-type polycrystalline Bi2Te3</sub alloys were synthesized and hot-deformed to investigate the effects of texturing on thermoelectric properties. Hot deformation (HD) induces the strong alignment of (001) orientations along the compression direction, and a remarkable increase in the orientation factor F of (001) orientations is observed after HD in both p and n-type materials. All of the hot-deformed polycrystalline samples showed increased electrical conductivity (σ), power factor (PF), and thermal conductivity (k) in the in-plane (IP) direction, and vice versa in the out-of-plane (OOP) direction, which makes the IP direction of the hot-deformed bodies more favorable for module fabrication in terms of power factor, for both p and n-type Bi2Te3</sub-based alloys. However, due to the different degree of anisotropy of k and σ, the figures of merit (zT) were maximized in the OOP direction in the p-type materials after HD, whereas the zTs of the n-type materials were higher in the IP direction. This occurs because the anisotropy factor of electron conduction is higher than that of hole conduction, which more than offsets the advantage of the smaller k in the c-direction of n-type Bi2Te3</sub. The maximum zT of 1.33 (OOP) and 0.90 (IP) were obtained after HD from the p and n-type Bi2Te3 alloys, respectively, which were 9.3% and 18.4% higher than those of as-sintered materials.

Enhanced Thermoelectric Performance of Bi0.5Sb1.5Te3 through Precise Pb Doping: Analysis Using the Single Parabolic Band Model

This study investigates the thermoelectric properties of Pb-doped p-type Bi0.5Sb1.5Te3 alloys using the Single Parabolic Band (SPB) model, focusing on optimizing room-temperature performance. We systematically analyze the effects of Pb doping (0, 0.49, 0.65, 0.81, 0.97, and 1.3 at%) on key parameters including density-of-states effective mass (md *), non-degenerate mobility (μ0), weighted mobility (μw), and the thermoelectric quality factor (B-factor) at 323 K. The results reveal that md * reaches a maximum of 1.37 me at 0.97 at% Pb doping, representing a 22.25 % increase over the pristine sample. The highest μ0 of 234.5 cm2 V-1 s-1 is achieved at 0.65 at% Pb, highlighting the complex relationship between doping and carrier mobility. Notably, 0.97 at% Pb doping optimizes thermoelectric performance, yielding the highest μw, power factor, and B-factor. This composition also minimizes lattice thermal conductivity (k1) by 44.93 % compared to the undoped sample, significantly reducing phonon heat conduction. The Callaway-von Baeyer model corroborates these findings, indicating maximized point defect scattering at 0.97 at% Pb. A theoretical peak figure-of-merit (zT) of 1.74 is thus predicted at this doping level, demonstrating a possible substantial enhancement in thermoelectric efficiency upon appropriate carrier concentration tuning. The observed trends in Seebeck coefficient, Hall carrier concentration, and Hall mobility with increasing Pb content provide insights into the underlying mechanisms of performance enhancement. This comprehensive study highlights the critical role of precise Pb doping in optimizing the thermoelectric properties of Bi0.5Sb1.5Te3 alloys for room-temperature applications and establishes a framework for future investigations into similar material systems.