Related papers: High thermoelectric performance of distorted Bismu…
Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and…
We theoretically studied the effect of the perpendicular electric field on the thermoelectric properties of the intrinsic, n-type and p-type bismuth telluride nanowires with the growth direction [110]. The electronic structure and the wave…
We theoretically unveil the unconventional possibility to achieve extremely high thermoelectric power factors in lightly doped narrow gap semiconductors with asymmetric conduction/valence bands operated in the bipolar transport regime.…
The unique structure of Zintl phase makes it an ideal system to realize the concept of phonon-glass and electron-crystal in the thermoelectric community. In this work, by combining first-principles calculations and Boltzmann transport…
Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy and are highly desirable for the development of portable, solid state, passively-powered electronic systems. The conversion efficiencies of such…
We performed Boltzmann transport calculation to obtain the Seebeck coefficient, electrical conductivity, electronic thermal conductivity, and thermoelectric figure of merit (ZT) for Dirac systems. We found an enhancement of ZT due to the…
Half Heusler (HH) thermoelectric alloys provide a wide platform to choose materials with non-toxic and earth abundant elements. This article presents an ab-initio theoretical evaluation of electrical and thermal transport properties of…
Critical thermoelectric parameters including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit ZT of one-dimensional coaxial Bi2Te3/Sb2Te3 nanocomposite were modeled by following the single carrier…
In the past decade, it has been demonstrated that monolayers of metal dichalcogenides are well-suited for thermoelectric applications. ZrX2N4 (X = Si, Ge) is a reasonable choice for thermoelectric applications when considering a favorable…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
Traditional thermoelectric materials rely on low thermal conductivity to enhance their efficiency but suffer from inherently limited power factors. Novel pathways to optimize electronic transport are thus crucial. Here, we achieve ultrahigh…
Thermoelectric devices can directly convert waste heat into electricity, which makes them an important clean energy technology. The underlying materials performance can be evaluated by the dimensionless figure of merit ZT. Metal halides are…
Thermoelectrics (TE) materials manifest themselves in direct conversion of temperature differences to electric power and vice versa. Despite remarkable advances have been achieved in the past decades for various TE systems, the energy…
The field of thermoelectric materials has undergone a revolutionary transformation over the last couple of decades as a result of the ability to nanostructure and synthesize myriads of materials and their alloys. The ZT figure of merit,…
We present a combined experimental and theoretical study of the surface vibrational modes of the topological insulator (TI) Bi$_2$Se$_3$ with particular emphasis on the low-energy region below 10 meV that has been difficult to resolve…
Low band gap thermoelectric materials suffer from bipolar effects at high temperatures, with increased electronic thermal conductivity and reduced Seebeck coefficient, leading to reduced power factor and low ZT figure of merit. In this work…
We design a hybrid graphene/hexagonal boron nitride superlattice monolayer and investigate its thermoelectric properties using density functional theory and Boltzmann transport equations with the relaxation time accurately treated by…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…