Showing papers by "Daryoosh Vashaee published in 2021"

Topological quantum matter to topological phase conversion: Fundamentals, materials, physical systems for phase conversions, and device applications

Abstract: The spin-orbit coupling field, an atomic magnetic field inside a Kramers’ system, or discrete symmetries can create a topological torus in the Brillouin Zone and provide protected edge or surface states, which can contain relativistic fermions, namely, Dirac and Weyl Fermions. The topology-protected helical edge or surface states and the bulk electronic energy band define different quantum or topological phases of matters, offering an excellent prospect for some unique device applications. Device applications of the quantum materials rely primarily on understanding the topological properties, their mutual conversion processes under different external stimuli, and the physical system for achieving the phase conversion. There have been tremendous efforts in finding new topological materials with exotic topological phases. However, the application of the topological properties in devices is still limited due to the slow progress in developing the physical structures for controlling the topological phase conversions. Such control systems often require extreme tuning conditions or the fabrication of complex multi-layered topological structures. This review article highlights the details of the topological phases, their conversion processes, along with their potential physical systems, and the prospective application fields. A general overview of the critical factors for topological phases and the materials properties are further discussed to provide the necessary background for the following sections.

Flexible thermoelectric generator with liquid metal interconnects and low thermal conductivity silicone filler

Abstract: Harvesting body heat using thermoelectricity provides a promising path to realizing self-powered, wearable electronics that can achieve continuous, long-term, uninterrupted health monitoring. This paper reports a flexible thermoelectric generator (TEG) that provides efficient conversion of body heat to electrical energy. The device relies on a low thermal conductivity aerogel–silicone composite that secures and thermally isolates the individual semiconductor elements that are connected in series using stretchable eutectic gallium-indium (EGaIn) liquid metal interconnects. The composite consists of aerogel particulates mixed into polydimethylsiloxane (PDMS) providing as much as 50% reduction in the thermal conductivity of the silicone elastomer. Worn on the wrist, the flexible TEGs present output power density figures approaching 35 μWcm−2 at an air velocity of 1.2 ms−1, equivalent to walking speed. The results suggest that these flexible TEGs can serve as the main energy source for low-power wearable electronics.

Thermal Management Systems and Waste Heat Recycling by Thermoelectric Generators—An Overview

Abstract: With the fast evolution in greenhouse gas (GHG) emissions (e.g., CO2, N2O) caused by fossil fuel combustion and global warming, climate change has been identified as a critical threat to the sustainable development of human society, public health, and the environment. To reduce GHG emissions, besides minimizing waste heat production at the source, an integrated approach should be adopted for waste heat management, namely, waste heat collection and recycling. One solution to enable waste heat capture and conversion into useful energy forms (e.g., electricity) is employing solid-state energy converters, such as thermoelectric generators (TEGs). The simplicity of thermoelectric generators enables them to be applied in various industries, specifically those that generate heat as the primary waste product at a temperature of several hundred degrees. Nevertheless, thermoelectric generators can be used over a broad range of temperatures for various applications; for example, at low temperatures for human body heat harvesting, at mid-temperature for automobile exhaust recovery systems, and at high temperatures for cement industries, concentrated solar heat exchangers, or NASA exploration rovers. We present the trends in the development of thermoelectric devices used for thermal management and waste heat recovery. In addition, a brief account is presented on the scientific development of TE materials with the various approaches implemented to improve the conversion efficiency of thermoelectric compounds through manipulation of Figure of Merit, a unitless factor indicative of TE conversion efficiency. Finally, as a case study, work on waste heat recovery from rotary cement kiln reactors is evaluated and discussed.

Assessment of Thermoelectric, Mechanical, and Microstructural Reinforcement Properties of Graphene-Mixed Heterostructures

Abstract: We examine the role of graphene nanoplates (GNPs) in the critical properties of thermoelectric GNP nanocomposites. After a detailed analysis of the thermoelectric, microstructural, and mechanical c...

Highly stable full Heusler order Cs(Na, K)2Bi with diverse topological phases controlled by strain engineering

Abstract: We predict the highly stable new full-Heusler order compound Cs(Na, K)2Bi, that can take a diverse set of topological states by strain-engineering. Based on first-principles studies, our findings reveal that the hydrostatic lattice compression, uniaxial compression, and uniaxial tension can transition Cs(Na, K)2Bi to a trivial semiconductor, a normal insulator, a topological insulator, a Weyl semimetal, a Dirac semimetal, and a Nodal Line semimetal. These topological states, induced by various kinds of strain, exhibit a range of interesting optical and electronic transport properties. These results introduce Cs(Na, K)2Bi compounds as promising candidates to make novel topological devices whose properties can be controlled using strain-engineering.

Infinite-stage Nernst-Ettingshausen Cryocooler for Practical Applications

Abstract: Recent developments in Nernst-Ettingshausen (NE) physical phenomena combined with advances in the performance of rare-earth permanent magnets make thermomagnetic (TM) cryocoolers well suited for practical applications. The device performance of a NE cryocooler depends on both the material and the geometric shape of the device. Despite continued progress in TM materials, the optimum shape is still based on a simplified infinite-stage model derived in 1963 by Harman [Adv. Energy Convers. 3(4), 667--676 (1963)]. Harman's model assumes several nonrealistic assumptions, such as temperature-independent material properties and constant current density. We relax such assumptions and derive a fully-temperature-dependent numerical model to accurately solve for the thermomagnetic features of a NE cooler with arbitrary geometry. We correct Harman's analytical function and compare its performance with the performance of devices of various shapes. The corrected shape has a higher coefficient of performance (COP) at higher temperature differentials, which indicates that when the material resistivity is a strong function of the temperature, the corrected infinite-stage device can provide better performance than Harman's geometry. Moreover, the corrected infinite-shape device can provide higher heat flow density under a similar optimum-COP condition. A case study based on a state-of-the-art TM material, $\mathrm{Bi}$-$\mathrm{Sb}$ alloy, is presented, and the critical parameters for designing an efficient thermomagnetic cooler are discussed in detail.

Understanding and design of spin-driven thermoelectrics

Abstract: Summary While progress in thermoelectric materials based on the engineering of electronic and phononic characteristics is reaching a plateau, the addition of the spin degree of freedom has the potential to open a new landscape for alternative thermoelectric materials. Here, we present the concepts, current understanding, and guidelines for designing spin-driven thermoelectrics. We show that the interplay between the spin and heat currents in entropy transport via charge carriers can offer a path to enhance the electronic thermopower. The classical antiferromagnetic semiconductor manganese telluride (MnTe) is chosen as the case study due to its significant spin-mediated thermoelectric properties. We show that, although the spin-disorder scattering reduces the carrier mobility in magnetic materials, spin entropy, magnon, and paramagnon carrier drags can dominate and significantly enhance the thermoelectric power factor, and hence zT. Finally, several guidelines are drawn based on the current understanding for designing high-performance spin-driven thermoelectric materials.

Promising Bialkali Bismuthides Cs(Na, K)2Bi for High-Performance Nanoscale Electromechanical Devices: Prediction of Mechanical and Anisotropic Elastic Properties under Hydrostatic Tension and Compression and Tunable Auxetic Properties.

Abstract: Using first-principles calculations, we predict highly stable cubic bialkali bismuthides Cs(Na, K)2Bi with several technologically important mechanical and anisotropic elastic properties. We investigate the mechanical and anisotropic elastic properties under hydrostatic tension and compression. At zero pressure, CsK2Bi is characterized by elastic anisotropy with maximum and minimum stiffness along the directions of [111] and [100], respectively. Unlike CsK2Bi, CsNa2Bi exhibits almost isotropic elastic behavior at zero pressure. We found that hydrostatic tension and compression change the isotropic and anisotropic mechanical responses of these compounds. Moreover, the auxetic nature of the CsK2Bi compound is tunable under pressure. This compound transforms into a material with a positive Poisson’s ratio under hydrostatic compression, while it holds a large negative Poisson’s ratio of about −0.45 along the [111] direction under hydrostatic tension. An auxetic nature is not observed in CsNa2Bi, and Poisson’s ratio shows completely isotropic behavior under hydrostatic compression. A directional elastic wave velocity analysis shows that hydrostatic pressure effectively changes the propagation pattern of the elastic waves of both compounds and switches the directions of propagation. Cohesive energy, phonon dispersion, and Born–Huang conditions show that these compounds are thermodynamically, mechanically, and dynamically stable, confirming the practical feasibility of their synthesis. The identified mechanisms for controlling the auxetic and anisotropic elastic behavior of these compounds offer a vital feature for designing and developing high-performance nanoscale electromechanical devices.

Understanding and Designing the Spin-Driven Thermoelectrics

Abstract: While the thermoelectric materials progress based on the engineering of electronic and phononic characteristics is reaching a plateau, adding the spin degree of freedom has the potential to open a new landscape for alternative thermoelectric materials. Here we present the concepts, current understanding, and guidelines for designing spin-driven thermoelectrics. We show that the interplay between the spin and heat currents in entropy transport via charge carriers can offer a strategic path to enhance the electronic thermopower. The classical antiferromagnetic semiconductor manganese telluride (MnTe) is chosen as the case study due to its significant spin-mediated thermoelectric properties. We show that although the spin-disorder scattering reduces the carrier mobility in magnetic materials, spin entropy, magnon, and paramagnon carrier drags can dominate over and significantly enhance the thermoelectric power factor and hence zT. Finally, several guidelines are drawn based on the current understandings for designing high-performance spin-driven thermoelectric materials.

ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials

Abstract: We introduce a computational method and a user-friendly code, named ElATools, developed for the analysis of anisotropic elastic properties. ElATools enables facile analysis of the second-order elastic stiffness tensor of two-dimensional (2D) and three-dimensional (3D) crystal systems. It computes and displays the main mechanical properties including the bulk modulus, Young's modulus, shear modulus, p-wave modulus, universal anisotropy index, Chung-Buessem anisotropy index, log-Euclidean anisotropy parameter, Cauchy pressure, Poisson's ratio, and Pugh's ratio, using three averaging schemes of Voigt, Reuss, and Hill. ElATools has a database with more than 13000 elastic stiffness constants for 3D materials available to the user. The program supports output files of the well-known computational codes IRelat, ElaStic, and AELAS. Three types of plotting and visualization tools are integrated to conveniently interface with GNUPLOT, XMGRACE, and view3dscene, offering immediate post-processing of the results. ElATools provides reliable means to investigate the mechanical stability based on the calculation of six (three) eigenvalues of the elastic tensor in 3D (2D) materials. It can efficiently identify anomalous mechanical properties, such as negative linear compressibility, negative Poisson's ratio, and highly-anisotropic elastic modulus in 2D and 3D materials, which are central properties to design and develop high-performance nanoscale electromechanical devices. Four case studies on selected material systems, ZnAu$_2$(CN)$_4$, CrB$_2$, and $\delta$-phosphorene, and a hypothetical set of systems with cubic symmetry are presented to demonstrate the descriptive and predictive capabilities of ElATools.

Spin Fluctuations Yield zT Enhancement in Ferromagnets.

Abstract: Thermal fluctuation of local magnetization in magnetic metals intercoupled with charge carriers and phonons offers a path to enhance thermoelectric performance. The thermopower enhancement by spin fluctuations (SF) has been observed before. However, the crucial evidence for enhancing thermoelectric-figure-of-merit (zT) by SF has not been reported until now. Here we report evidence for such enhancement in the ferromagnetic CrTe. The SF leads to nearly 80% zT enhancement in ferromagnetic CrTe near and below TC~335 K. The ferromagnetism in CrTe is originated from the collective electronic and localized magnetic moments. The field-dependent transport properties demonstrate the profound impact of SF on the electrons and phonons. The SF simultaneously enhances the thermopower and reduces the thermal conductivity. Under an external magnetic field, the enhancement in thermopower is suppressed, and the thermal conductivity is enhanced, evidencing the existence of a strong SF near and below TC. The anomalous thermoelectric transport properties are analyzed based on theoretical models, and a good agreement with experimental data is found. Furthermore, the detailed analysis proves an insignificant impact from spin-wave contribution to the transport properties. This study contributes to the fundamental understanding of spin fluctuation for designing high-performance spin-driven thermoelectric materials.

Topological Quantum Matter to Topological Phase Conversion: Fundamentals, Materials, Physical Systems for Phase Conversions, and Device Applications

Abstract: The spin-orbit coupling field, an atomic magnetic field inside a Kramer's system, or discrete symmetries can create a topological torus in the Brillouin Zone and provide protected edge or surface states, which can contain relativistic fermions, namely, Dirac and Weyl Fermions. The topology-protected helical edge or surface states and the bulk electronic energy band define different quantum or topological phases of matters, offering an excellent prospect for some unique device applications. Device applications of the quantum materials rely primarily on understanding the topological properties, their mutual conversion processes under different external stimuli, and the physical system for achieving the phase conversion. There have been tremendous efforts in finding new topological materials with exotic topological phases. However, the application of the topological properties in devices is still limited due to the slow progress in developing the physical structures for controlling the topological phase conversions. Such control systems often require extreme tuning conditions or the fabrication of complex multi-layered topological structures. This review article highlights the details of the topological phases, their conversion processes, along with their potential physical systems, and the prospective application fields. A general overview of the critical factors for topological phases and the materials properties are further discussed to provide the necessary background for the following sections.