Thermoelectric efficiency has three Degrees of Freedom

Thermal energy can be directly converted to electrical energy as a result of thermoelectric effects. Because this conversion realises clean energy technology, such as waste heat recovery and energy harvesting, substantial efforts have been made to search for thermoelectric materials. Under the belief that the material figure of merit $zT$ represents the energy conversion efficiencies of thermoelectric devices, various high peak-$zT$ materials have been explored for half a century. However, thermoelectric properties vary greatly with temperature $T$, so the single value $zT$ does not represent device efficiency accurately. Here we show that the efficiency of thermoelectric conversion is completely determined by \emph{three} parameters $Z_{\mathrm{gen}}$, $\tau$, and $\beta$, which we call the \emph{thermoelectric degrees of freedom}. The $Z_{\mathrm{gen}}$, which is an average of material properties, is a generalisation of the traditional figure of merit. The $\tau$ and $\beta$, which reflect the gradients of the material properties, are proportional to escaped heat caused by the Thomson effect and asymmetric Joule heat, respectively. Our finding proposes new directions for achieving high thermoelectric efficiency; increasing one of the thermoelectric degrees of freedom results in higher efficiency. For example, thermoelectric efficiency can be enhanced up to 176\% by tuning the thermoelectric degrees of freedom in segmented legs, compared to the best efficiency of single-material legs.Comment: main articles with 9 pages, 4 figures, supplementary information with 35 pages, 9 figures, 6 table

Hybrid-functional and quasi-particle calculations of band structures of Mg2Si, Mg2Ge, and Mg2Sn

We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of band edge states, i.e., band and valley degeneracies, and orbital characters, are found to be conserved, independent of the computational schemes such as density functional generalized gradient approximation, hybrid functionals, or quasi-particle calculations. However, the magnitude of the calculated band gap varies significantly with the computational schemes. Within density-functional calculations, the one-particle band gaps of Mg2Si, Mg2Ge, and Mg2Sn are 0.191, 0.090, and -0.346 eV, respectively, and thus severely underestimated compared to the experimental gaps, due to the band gap error in the density functional theory and the significant relativistic effect on the low-energy band structures. By employing hybrid-functional calculations with a 35% fraction of the exact Hartree-Fock exchange energy (HSE-35%), we overcame the negative band gap issue in Mg2Sn. Finally, in quasi-particle calculations on top of the HSE-35% Hamiltonians, we obtained band gaps of 0.835, 0.759, and 0.244 eV for Mg2Si, Mg2Ge, and Mg2Sn, respectively, consistent with the experimental band gaps of 0.77, 0.74, and 0.36 eV, respectively.Comment: 23 pages, including 84 references, 5 tables, 3 figure

Counterintuitive example on relation between ZT and thermoelectric efficiency

The thermoelectric figure of merit ZT, which is defined using electrical conductivity, Seebeck coefficient, thermal conductivity, and absolute temperature T, has been widely used as a simple estimator of the conversion efficiency of a thermoelectric heat engine. When material properties are constant or slowly varying with T, a higher ZT ensures a higher maximum conversion efficiency of thermoelectric materials. However, as material properties can vary strongly with T, efficiency predictions based on ZT can be inaccurate, especially for wide-temperature applications. Moreover, although ZT values continue to increase, there has been no investigation of the relationship between ZT and the efficiency in the higher ZT regime. In this paper, we report a counterintuitive situation by comparing two materials: although one material has a higher ZT value over the whole operational temperature range, its maximum conversion efficiency is smaller than that of the other. This indicates that, for material comparisons, the evaluation of exact efficiencies as opposed to a simple comparison of the ZTs is necessary in certain cases.Comment: 12 pages, 2 tables, 2 figure

Native point defects and low pp-doping efficiency in Mg2(Si,Sn)Mg_2 (Si,Sn) solid solutions: A hybrid-density functional study

We perform hybrid-density functional calculations to investigate the charged defect formation energy of native point defects in $Mg_2 Si$, $Mg_2 Sn$, and their solid solutions. The band gap correction by hybrid-density functional is found to be critical to determine the charged defect density in these materials. For $Mg_2 Si$, $Mg$ interstitials are dominant and provide unintentional $n$-type conductivity. Additionally, as the $Mg$ vacancies can dominate in $Mg$-poor $Mg_2 Sn$, $p$-type conductivity is possible for $Mg_2 Sn$. However, the existence of low formation energy defects such as $Mg_{Sn}^{1+}$ and $I_{Mg}^{2+}$ in $Mg_2 Sn$ and their diffusion can cause severe charge compensation of hole carriers resulting in low $p$-type doping efficiency and thermal degradation. Our results indicate that, in addition to the extrinsic doping strategy, alloying of $Mg_2 Si$ with $Mg_2 Sn$ under $Mg$-poor conditions would be necessary to enhance the $p$-type conductivity with less charge compensation.Comment: Main: 17 pages (including title, abstract, main, references, figure captions. 4 figures). This manuscript is accepted for publication in JALCOM. The article will be published as Gold Open Acces

Best Thermoelectric Efficiency of Ever-Explored Materials

A thermoelectric device is a heat engine that directly converts heat into electricity. Many materials with a high figure of merit ZT have been discovered in anticipation of a high thermoelectric efficiency. However, there has been a lack of investigations on efficiency-based material evaluation, and little is known about the achievable limit of thermoelectric efficiency. Here, we report the highest thermoelectric efficiency using 13,353 published materials. The thermoelectric device efficiencies of 808,610 configurations are calculated under various heat-source temperatures (T_h) when the cold-side temperature is 300 K, solving one-dimensional thermoelectric integral equations with temperature-dependent thermoelectric properties. For infinite-cascade devices, a thermoelectric efficiency larger than 33% (~1/3) is achievable when T_h exceeds 1400 K. For single-stage devices, the best efficiency of 17.1% (~1/6) is possible when T_h is 860 K. Leg segmentation can overcome this limit, delivering a very high efficiency of 24% (~1/4) when T_h is 1100 K.Comment: 32 pages (main+table+figure captions+figures), 7 additional pages for 6 high resolution figures, Supporting Data file is not public ye

Network Analysis of the Disaster Response Systems in the Waste of Electrical and Electronic Equipment Recycling Center in South Korea

Since dust and flammable gas are generated during the waste recycling process, there is always a risk of a fire accident. However, research on disaster management at recycling facilities deals only with the problem of processing systems from a technical standpoint and does not suggest concrete alternatives from a management aspect. Therefore, this study analyzed the influence of the disaster response network of a Waste of Electrical and Electronic Equipment (WEEE) recycling center at the organizational level based on the concept of the cognitive accuracy of a network considering administrative aspects. Accordingly, a survey was conducted using a structured questionnaire targeting 47 employees at the WEEE recycling center in South Korea and by applying the two-mode network analysis method using UCINET software, the centrality of the actor and the density of the network were quantitatively analyzed. Through this analysis, we confirmed that factors affecting the influence of the network exist, such that the entire network and the networks of different levels of position are different. We suggest that this can be improved by deploying safety and health management managers who perform formal tasks at the center of the network so that everyone can agree on the political approach and by empowering the safety and health management manager to conduct active education and training. Furthermore, we suggest that the network structure should be reorganized, centering on the person in charge of safety and health management to have a network system that matches each position