High Thermoelectric Conversion Efficiency Research Articles

New Directions for Thermoelectrics: A Roadmap from High‐Throughput Materials Discovery to Advanced Device Manufacturing

Thermoelectric materials, which can convert waste heat into electricity or act as solid‐state Peltier coolers, are emerging as key technologies to address global energy shortages and environmental sustainability. However, discovering materials with high thermoelectric conversion efficiency is a complex and slow process. The emerging field of high‐throughput material discovery demonstrates its potential to accelerate the development of new thermoelectric materials combining high efficiency and low cost. The synergistic integration of high‐throughput material processing and characterization techniques with machine learning algorithms can form an efficient closed‐loop process to generate and analyze broad datasets to discover new thermoelectric materials with unprecedented performances. Meanwhile, the recent development of advanced manufacturing methods provides exciting opportunities to realize scalable, low‐cost, and energy‐efficient fabrication of thermoelectric devices. This review provides an overview of recent advances in discovering thermoelectric materials using high‐throughput methods, including processing, characterization, and screening. Advanced manufacturing methods of thermoelectric devices are also introduced to realize the broad impacts of thermoelectric materials in power generation and solid‐state cooling. In the end, this article also discusses the future research prospects and directions.

Development of the high temperature PbLi experimental facility for CFETR

Chinese Fusion Engineering and Test Reactor (CFETR) aims to demonstrate the fusion energy production up to 200MW, and finally reach commercial electricity power level 1GW. As one key component, the blanket is in charge of tritium breeding, neutron shielding and energy conversion. The liquid breeder blanket has many important advantages of simpler structure, tritium extraction and fuel replenishment online, as well as the high thermoelectric conversion efficiency. Moreover, the supercritical carbon dioxide (S-CO2) cOoled Lithium-Lead (COOL) blanket has been proposed for CFETR. However, the key issue of MagnetoHydroDynamics (MHD) needs further investigation, especially for the experiments. Therefore, the high temperature PbLi experimental loop is under development, which mainly includes three systems of PbLi, oil and water. The main components include the mechanical pump, main heater, cold trap as well as the superconducting magnet. At the test section, the mass flow rate, temperature and magnetic intensity will be up to 32 kg/s, 700 °C and 3T, respectively. In addition, the ultrasonic doppler velocimeter and potential probe instruments will be adopted to obtain the flow field. The main goal is to establish flow and heat transfer models, which are the critical input for the liquid breeder blanket design and optimization.

Achieving high thermoelectric conversion efficiency in Bi2Te3-based stepwise legs through bandgap tuning and chemical potential engineering.

In this study, we show that the energy conversion efficiency in thermoelectric (TE) devices can be effectively improved through simultaneous optimization of carrier concentration, bandgap tuning, and fabrication of stepwise legs. n- and p-type Bi2Te3-based materials were selected as examples for testing the proposed approach. At first, the Boltzmann transport theory was employed to predict the optimal temperature-dependent carrier concentration for high thermoelectric performance over a broad temperature range. Then, the synthesized n-Bi2Te3-xSex and p-Bi2-xSbxTe3 solid solutions were tested to evaluate their suitability for fabricating the stepwise thermoelectric legs. The output energy characteristics of the designed TE devices were estimated using numerical modeling employing the finite element method. The theoretical simulation revealed an improvement in the conversion efficiency between the best homogeneous and stepwise TE legs from 8.8% to 10.1% and from 9.9% to 10.8% in p-type and n-type legs, respectively, which is much higher than the efficiency of the industrial thermoelectric modules (3-6%). The measured conversion efficiency of the fabricated n- and p-type stepwise legs reached very high values of 9.3% and 9.0%, respectively, at the relatively small temperature gradient of 375 K. This work suggests carrier concentration and bandgap engineering accompanied by the stepwise leg approach as powerful methods for achieving high energy conversion efficiency in thermoelectric converters.

Wide-temperature-range thermoelectric n-type Mg3(Sb,Bi)2 with high average and peak zT values

Mg3(Sb,Bi)2 is a promising thermoelectric material suited for electronic cooling, but there is still room to optimize its low-temperature performance. This work realizes >200% enhancement in room-temperature zT by incorporating metallic inclusions (Nb or Ta) into the Mg3(Sb,Bi)2-based matrix. The electrical conductivity is boosted in the range of 300–450 K, whereas the corresponding Seebeck coefficients remain unchanged, leading to an exceptionally high room-temperature power factor >30 μW cm−1 K−2; such an unusual effect originates mainly from the modified interfacial barriers. The reduced interfacial barriers are conducive to carrier transport at low and high temperatures. Furthermore, benefiting from the reduced lattice thermal conductivity, a record-high average zT > 1.5 and a maximum zT of 2.04 at 798 K are achieved, resulting in a high thermoelectric conversion efficiency of 15%. This work demonstrates an efficient nanocomposite strategy to enhance the wide-temperature-range thermoelectric performance of n-type Mg3(Sb,Bi)2, broadening their potential for practical applications.

Technologies for manufacturing of Bi-Te-based thermoelectric materials

Bismuth-Telluride(Bi-Te)-based alloys are well-known for their high thermoelectric conversion efficiency, especially near room temperature, making them ideal for applications in solid-state refrigeration and power generation from waste heat. However, to expand their applications further, it is essential to improve their performance and reliability. To achieve these goals, recent research has been dedicated to developing processing technologies that can concurrently enhance the thermoelectric and mechanical properties. This is particularly crucial because the manufacturing process for these materials is intricate and demands precise parameter control to ensure the production of high-quality products. This review offers a comprehensive overview of the process technology employed in manufacturing Bi-Te-based thermoelectric materials, alongside introducing a cutting-edge near net shape hot extrusion technique recently developed for their production.

Comparative analysis on high-efficiency energy conversion system with different working mediums matched with small lead-cooled fast reactor

Nuclear energy is developing toward miniaturization, high security, and efficiency. A new compact and high-efficiency energy conversion system is being developed to match the integrated and natural-circulated lead-cooled fast reactor. This energy conversion system uses a closed Brayton cycle instead of a steam Rankine cycle for its high thermoelectric conversion efficiency and simple and compact cycle arrangement. A recompression cycle is adopted to solve the heat exchanger pinch point problem while maintaining a relatively simple and compact cycle arrangement. Many mediums are used in the various Brayton cycles, including carbon dioxide (CO2), air, nitrogen, and helium, for which qualitative, but rare quantitative, assessments have been performed. In this study, systematical analysis and quantitative comparison are performed. The efficiency of the system is investigated using various typical working mediums at various split and compression ratios within the parameters of the system. According to various comparisons, the highest system conversion efficiency of CO2 in recompression Brayton cycles is 39.36% within the working temperature range of 15–560 °C under three pressure conditions (8 MPa, 13 MPa, 20 MPa), while the efficiencies of air, nitrogen, and helium are only 32.74%, 32.77%, and 32.48%, respectively. However, the efficiency of these last three working mediums will be higher under the optimal conditions of a simple Brayton cycle, which are 32.97%, 33.22%, and 33.59%, respectively. Finally, this paper proposes an energy conversion system scheme for a lead-cooled fast reactor with supercritical carbon dioxide (S–CO2) as the working fluid, a compression ratio of 2.5, a split ratio of 0.65, a maximum temperature of 560 °C, a maximum pressure of 20 MPa, and a system efficiency of 39.36%.

Decorated dislocations lead to dynamically optimized thermoelectric performance in N-type PbTe

A high thermoelectric energy conversion efficiency requires a large power factor and a low thermal conductivity over a broad temperature range. Optimizing the temperature-dependent carrier concentration and introducing structural defects are effective methods to realize these goals. In this work, we demonstrate that Ag-decorated dislocations can facilitate the dissolution of dopants into the PbTe matrix at elevated temperatures to optimize the carrier concentration in conjunction with the static doping effect of Sb. These spatially aligned and chemically decorated dislocations strongly scatter medium-to low-frequency phonons even at a rather low number density on the order of 1010 cm−2. Moreover, these dislocations show little scattering effect on electrons, maintaining a high carrier mobility. As a consequence, a maximum thermoelectric figure-of-merit, zT, of 1.5 at 750 K and an excellent average zT value of 1.1 between 300 and 800 K are obtained in Sb and dilute Ag2Te co-doped n-type PbTe. This work demonstrates that decorated dislocation networks could optimize the electrical and thermal transport properties of thermoelectrics in a wide temperature window.

Chemical Doping of Organic and Coordination Polymers for Thermoelectric and Spintronic Applications: A Theoretical Understanding.

ConspectusThe controlled doping of organic semiconductors (OSCs) is crucial not only for improving the performance of electronic and optoelectronic devices but also for enabling efficient thermoelectric conversion and spintronic applications. The mechanism of doping for OSCs is fundamentally different from that of their inorganic counterparts. In particular, the interplay between dopants and host materials is complicated considering the low dielectric constant, strong lattice-charge interaction, and flexible nature of materials. Recent experimental breakthroughs in the molecular design of dopants and the precise doping with high spatial resolution call for more profound understandings as to how the dopant interacts with the charge introduced to OSCs and how the admixture of dopants alters the electronic properties of host materials before one can exploit controllable doping to realize desired functionalities.By employing state-of-the-art computational tools, we revealed the effects of doping in representative and emerging organic and coordination polymers aiming toward thermoelectric and spintronic applications. We showed that dopants and hosts should be taken as an integrated system, and the type of charge-transfer interaction between them is the key for spin polarization. First, we found doping-induced modifications to the electronic band in a potassium-doped coordination polymer, an n-type thermoelectric material. The charge localization due to the Coulomb interaction between the completely ionized dopant and the injected charge on the polymer backbone and also the polaron band formation at low doping levels are responsible for the nonmonotonic temperature dependence of the conductivity and Seebeck coefficient observed in recent experiments. The mechanistic insights gained from these results have provided important guidelines on how to control the doping level and working temperature to achieve a high thermoelectric conversion efficiency. Next, we demonstrated that the ionized dopants scatter charge carriers via screened Coulomb interactions, and it may become a dominant scattering mechanism in doped polymers. After incorporating the ionized dopant scattering mechanism in PEDOT:Tos, a p-type thermoelectric polymer, we were able to reproduce the measured Seebeck coefficient-electrical conductivity relationship spanning a wide range of doping levels, highlighting the importance of ionized dopant scattering in charge transport.In the two cases described above, charge injection is enabled by integral charge transfer between the dopant and host polymers. In a third example, we showed that a novel type of stacked two-dimensional polymer, conjugated covalent organic frameworks (COFs) with closed-shell electronic structures, can be spin polarized by iodine doping via fractional charge transfer even at high doping levels. We then manifested that magnetization can be attained in nonmagnetic materials lacking metal d electrons and further designed two new COFs with tunable spintronic structure and magnetic interactions after the iodine doping. These findings have suggested a practical route to enable spin polarization in nonradical materials by chemical doping via orbital hybridization, which holds great promise for flexible spintronic applications.

Improved thermoelectric performance by microwave wet chemical synthesis of low thermal conductivity SnTe

SnTe is a promising replacement for PbTe due to its non-toxicity and high thermoelectric conversion efficiency. However, it suffers from poor performance caused by the presence of tin vacancies and a wide energy gap between the light and heavy valence bands, as well as high thermal conductivity that inhibits its thermoelectric properties. In this work, complexes of in situ grown SnTe with Bi doping were synthesized by microwave wet chemical synthesis. The complex morphology of the micro-nanoparticles and the formation of holes after spark plasma sintering suppress phonon scattering and greatly reduce the lattice thermal conductivity of the system. The band structure and phonon dispersion of Bi doped SnTe were calculated by first principles, and the reasons for the improvement of electric transport properties and the decrease of thermal conductivity of SnTe were investigated, combined with mechanical properties and sound speed reduction. The effects of various mechanisms such as polycrystalline interfaces, point defects, complex morphologies, and phonon dispersion flat bands on phonon scattering are discussed in detail and the obtaining mechanism of low lattice thermal conductivity is understood.

Size Effect on the Thermal Conductivity of a Type-I Clathrate

Clathrates are a materials class with an extremely low phonon thermal conductivity, which is a key ingredient for a high thermoelectric conversion efficiency. Here, we present a study on the type-I clathrate La1.2Ba6.8Au5.8Si38.8□1.4 directed at lowering the phonon thermal conductivity even further by forming mesoscopic wires out of it. Our hypothesis is that the interaction of the low-energy rattling modes of the guest atoms (La and Ba) with the acoustic modes, which originate mainly from the type-I clathrate framework (formed by Au and Si atoms, with some vacancies □), cuts off their dispersion and thereby tilts the balance of phonons relevant for thermal transport to long-wavelength ones. Thus, size effects are expected to set in at relatively long length scales. The structuring was carried out using a top-down approach, where the wires, ranging from 1260 nm to 630 nm in diameter, were cut from a piece of single crystal using a focused ion beam technique. Measurements of the thermal conductivity were performed with a self-heating 3ω technique down to 80 K. Indeed, they reveal a reduction of the room-temperature phonon thermal conductivity by a sizable fraction of ∼40 % for our thinnest wire, thereby confirming our hypothesis.

Effect of Te content on microstructure and thermoelectric properties of Bi–Te multilayers

Bi2Te3 is a thermoelectric material with high thermoelectric conversion efficiency near room temperature. The control of its components is an effective method to improve the thermoelectric properties of Bi–Te based materials. In this paper, seven-layer Bi–Te thin films with Te content ranging from 36.29% to 77.29% were deposited on non-rotating glass substrates by co-sputtering and the samples were rapidly thermally annealed in a nitrogen atmosphere. The films were characterized by x-ray diffraction, scanning electron microscopy, and Hall effect measurement methods, and the effects of the components on the film morphology and thermoelectric properties were investigated. The results showed that the films were composed of mainly Bi2Te3 after annealing. As the Te element content increased, the grain size in the film surface first increased and then decreased, the layers between the interfaces became less obvious, and the number of voids decreased. Subsequently, thin films with Te content between 60% and 75% were deposited on a rotating substrate; the thermoelectric properties were relatively high and stable after annealing. A film with Te content of 69.29% had a good crystallization quality and large grain size with a maximum power factor of 8.17 µW/(K2 cm) after annealing at 350 °C for 17 min.

Adaptive genetic algorithm-based design of gamma-graphyne nanoribbon incorporating diamond-shaped segment with high thermoelectric conversion efficiency

The gamma-graphyne nanoribbons (γ-GYNRs) incorporating diamond-shaped segment (DSSs) with excellent thermoelectric properties are systematically investigated by combining nonequilibrium Green’s functions with adaptive genetic algorithm. Our calculations show that the adaptive genetic algorithm is efficient and accurate in the process of identifying structures with excellent thermoelectric performance. In multiple rounds, an average of 476 candidates (only 2.88% of all 16512 candidate structures) are calculated to obtain the structures with extremely high thermoelectric conversion efficiency. The room temperature thermoelectric figure of merit (ZT) of the optimal γ-GYNR incorporating DSSs is 1.622, which is about 5.4 times higher than that of pristine γ-GYNR (length 23.693 nm and width 2.660 nm). The significant improvement of thermoelectric performance of the optimal γ-GYNR is mainly attributed to the maximum balance of inhibition of thermal conductance (proactive effect) and reduction of thermal power factor (side effect). Moreover, through exploration of the main variables affecting the genetic algorithm, it is revealed that the efficiency of the genetic algorithm can be improved by optimizing the initial population gene pool, selecting a higher individual retention rate and a lower mutation rate. The results presented in this paper validate the effectiveness of genetic algorithm in accelerating the exploration of γ-GYNRs with high thermoelectric conversion efficiency, and could provide a new development solution for carbon-based thermoelectric materials.

Optimal design of thermoelectric properties of graphene nanoribbons with 5-7 ring defects based on Bayesian algorithm

Owing to the huge degree of freedom of structure, the optimal design of thermoelectric conversion performance of defective graphene nanoribbons is one of the difficulties in the field of materials research. In this paper, the thermoelectric properties of graphene nanoribbons with 5-7 ring defects are optimized by using non-equilibrium Green's function combined with Bayesian algorithm.The results show that the Bayesian algorithm is effective and advantageous in the search of graphene nanoribbons with 5-7 ring defects with high thermoelectric conversion efficiency. It is found that the single configuration with the best thermoelectric conversion performance can be quickly and accurately searched from 32896 candidate structures by using Bayesian algorithm. Even in the least efficient round of optimization, only 1495 candidate structures (about 4.54% of all candidate structures) need to be calculated to find the best configuration. It is also found that the thermoelectric value <i>ZT</i> (about 1.13) of the optimal configuration of 5-7 ring defective graphene nanoribbons (21.162 and 1.23 nm in length and width, respectively) at room temperature is nearly one order of magnitude higher than that of the perfect graphene nanoribbons (about 0.14). This is mainly due to the fact that the 5-7 ring defects effectively inhibit the electron thermal conductivity of the system, which makes the maximum balance between the weakening effect of the power factor and the inhibiting effect of the thermal conductivity (positive effect). The results of this study provide a new feasible scheme for designing and fabricating the graphene nanoribbon thermoelectric devices with excellent thermoelectric conversion efficiencies.

Strong Optical Excitation and High Thermoelectric Performance in 2D Holey‐Phosphorene Monolayer

Through density functional theory (DFT)‐based computations, a systematic exploration of the newly predicted 2D phosphorene allotrope, namely holey‐phosphorene (HP), is carried out. It is revealed that HP shows a semiconducting nature with an indirect bandgap of 0.83 eV upon Perdew‐Burke‐Ernzerhof (PBE) functional. Then, to survey the optical features, a (G0W0)‐based approach is employed to solve the Bethe–Salpeter equation to derive the intra‐layer excitonic effects. It is derived via the absorption spectrum, that HP presents an excitonic binding strength of 1.47/1.96 eV along the x/y‐direction with the first peak of the absorption at 0.92/0.43 eV for the x/y‐direction. The thermoelectric properties are also explored in detail and reveal a very high thermal power value along with an enhanced figure of merit (ZT) of about 3.6. The 2D HP monolayer for thermoelectric performance has high thermoelectric conversion efficiency (TCE) and is estimated to be about 22. All these outstanding findings may be attributed to the quantum confinement effect of the porous geometry of the 2D HP nanosheet, thereby confirming its relevance as a prospect for high‐performance optoelectronic and thermoelectric engineering systems.

Dynamic doping and Cottrell atmosphere optimize the thermoelectric performance of n-type PbTe over a broad temperature interval

High thermoelectric energy conversion efficiency requires a large figure-of-merit, zT, over a broad temperature range. To achieve this, we optimize the carrier concentrations of n-type PbTe from room up to hot-end temperatures by co-doping Bi and Ag. Bi is an efficient n-type dopant in PbTe, often leading to excessive carrier concentration at room temperature. As revealed by density functional theory calculations, the formation of Bi and Ag defect complexes is exploited to optimize the room temperature carrier concentration. At elevated temperatures, we demonstrate the dynamic dissolution of Ag2Te precipitates in PbTe in situ by heating in a scanning transmission electron microscope. The release of n-type Ag interstitials with increasing temperature fulfills the requirement of higher carrier concentrations at the hot end. Moreover, as characterized by atom probe tomography, Ag atoms aggregate along parallel dislocation arrays to form Cottrell atmospheres. This results in enhanced phonon scattering and leads to a low lattice thermal conductivity. As a result of the synergy of dynamic doping and phonon scattering at decorated dislocations, an average zT of 1.0 is achieved in n-type Bi/Ag-codoped PbTe between 400 and 825 K. Introducing dopants with temperature-dependent solubility and strong interaction with dislocation cores enables simultaneous optimization of the average power factor and thermal conductivity, providing a new concept to exploit in the field of thermoelectrics.

Thermodynamic analysis of supercritical Brayton cycles using CO2-based binary mixtures for solar power tower system application

Supercritical CO2 Brayton cycle has the advantages of high thermoelectric conversion efficiency and compact structure. However, the high ambient temperature in the desert environment would reduce the cycle thermal efficiency. In this paper, three additive gases were mixed with CO2 to reduce the effect of ambient temperature on cycle efficiency. The thermodynamic analysis method based on the optimal split ratio was applied to evaluate the potential of CO2-based binary mixtures in the SPT systems application for the first time. Meanwhile, the impact of critical cycle parameters on system performance was analyzed and the internal connection of the phenomenon was investigated by discussing the exergy loss of each component under typical operating conditions. The results show that the optimal split ratio decreases with the increase of main compressor inlet temperature and turbine inlet pressure. The change of turbine inlet temperature has little effect on the optimal split ratio. CO2-propane has the potential for practical application because the pressure ratio has little effect on the optimal split ratio. Moreover, it is found that the thermal and exergy efficiencies of CO2-propane are increased by 2.34% and 1.51% compared with CO2 under typical operating conditions based on genetic algorithm optimization.

Enhanced thermoelectric performance by lone-pair electrons and bond anharmonicity in the two-dimensional Ge2Y2 family of materials with Y=N , P, As, or Sb

Using density functional theory combined with the Boltzmann transport equation, the charge, thermal transport, and thermoelectric properties in two-dimensional (2D) ${\mathrm{Ge}}_{2}{Y}_{2}$ ($Y=\text{N}$, P, As, or Sb) monolayers characterized by two structural phases, i.e., $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathrm{Ge}}_{2}{\mathrm{Y}}_{2}$ and $\ensuremath{\beta}\text{\ensuremath{-}}{\mathrm{Ge}}_{2}{\mathrm{Y}}_{2}$, have been studied systematically. Our theoretical results demonstrate that the lone-pair electrons have remarkable influences on their lattice thermal conductivity. By performing comparative studies on the two different structures of ${\mathrm{Ge}}_{2}{\mathrm{Sb}}_{2}$, we uncover that the above influences not only originate from the interactions between the lone-pair electrons around Sb atoms and the bonding electrons of the adjacent Ge atom, but also from the interlayer Coulomb repulsive forces of lone-pair electrons distributed in different layers. The latter leads to a strong anharmonicity, which greatly suppresses the lattice thermal conductivity. Thus, $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathrm{Ge}}_{2}{\mathrm{Sb}}_{2}$ monolayer has an ultralow thermal conductivity with 0.19 W/mK, while $\ensuremath{\beta}\text{\ensuremath{-}}{\mathrm{Ge}}_{2}{\mathrm{Sb}}_{2}$ monolayer with 5.1 W/mK at the temperature 300 K. Owing to the ultralow lattice thermal conductivity induced by lone-pair electrons, the predicted maximum value of the thermoelectric figure of merit ($ZT$) reaches 1.2 for $p$-type and 1.18 for $n$-type doping $\ensuremath{\alpha}\text{\ensuremath{-}}{\mathrm{Ge}}_{2}{\mathrm{Sb}}_{2}$. Our theoretical results put forward another effective mechanism to design and optimize 2D thermoelectric materials with high thermoelectric conversion efficiency.

High thermoelectric energy conversion efficiency of a unicouple of n-type Mg3Bi2 and p-type Bi2Te3

Low-grade heat harvesting by thermoelectric technology can contribute to efficient energy utilization. However, the large-scale application of thermoelectric devices is partially hindered by their unsatisfactory performance and relatively high cost. Here we prepared a cost-effective n-type Mg3Bi2-based compound with a peak zT of 1.24 at 573 K. A unicouple comprised of n-type Mg3.2Bi1.29Sb0.7Te0.01 and p-type Bi0.2Sb1.8Te3 was constructed and its energy conversion efficiency was evaluated. The unicouple exhibited a record-high efficiency of (9.0 ± 0.5)% or (8.3 ± 0.4)% [considering the radiation heat loss] under a temperature difference of 265 K at the hot-side temperature of 573 K. Our results demonstrate the great potential of Mg3Bi2-based materials for low-grade heat recovery.

FEM Simulation of Frequency-Selective Surface Based on Thermoelectric Bi-Sb Thin Films for THz Detection

Terahertz (THz) filters and detectors can find a wide application in such fields as: sensing, imaging, security systems, medicine, wireless connection, and detection of substances. Thermoelectric materials are promising basis for THz detectors’ development due to their sensitivity to the THz radiation, possibility to be heated under the THz radiation and produce voltage due to Seebeck effect. Thermoelectric thin films of Bi-Sb solid solutions are semimetals/semiconductors with the band gap comparable with THz energy and with high thermoelectric conversion efficiency at room temperature. Detecting film surface can be transformed into a periodic frequency selective surface (FSS) that can operate as a frequency filter and increases the absorption of THz radiation. We report for the first time about the simulation of THz detector based on thermoelectric Bi-Sb thin-filmed frequency-selective surface. We show that such structure can be both detector and frequency filter. Moreover, it was shown that FSS design increases not only a heating due to absorption but a temperature gradient in Bi-Sb film by two orders of magnitude in comparison with continuous films. Local temperature gradients can reach the values of the order of 100 K·mm−1. That opens new perspectives for thin-filmed thermoelectric detectors’ efficiency increase. Temperature difference formed due to THz radiation absorption can reach values on the order of 1 degree. Frequency-transient calculations show the power dependence of film temperature on time with characteristic saturation at times around several ms. That points to the perspective of reaching fast response times on such structures.

Bayesian optimization-based design of defect gamma-graphyne nanoribbons with high thermoelectric conversion efficiency

In this paper, we perform a systematical investigation on searching for defect γ-graphyne nanoribbons (γ-GYNRs) with optimal thermoelectric performance by utilizing nonequilibrium Green’s function combined with Bayesian optimization. The calculations show that Bayesian optimization could quickly and accurately identify the optimal structure with best thermoelectric efficiency. Even in the worst round of optimization, optimal structure could be obtained by only calculating 719 structure candidates (merely 4.35% of all the 16512 candidates). The room temperature thermoelectric figure of merit of optimal defect γ-GYNR (length 11.846 nm, width 1.453 nm) could approach 2.315, which is 5 times of that of pristine γ-GYNR. The obvious advantage of optimal defect γ-GYNR is mainly attributed to the maximum balance of weakening of thermal power factor (side effect) and suppression of thermal conductance (positive effect). Through analyzing the pair correlation function, we also find that the correlations between perfect (defect) unit and perfect (defect) unit are both extremely low for defect γ-GYNRs with high thermoelectric conversion efficiency. The findings presented in this work indicate the effectiveness and superiority of Bayesian optimization in designing defect γ-GYNRs, and could provide new insights for exploring other low-dimensional materials with excellent thermoelectric properties.