Related papers: First-principles study of the layered thermoelectr…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
We report a comprehensive investigation of the thermoelectric properties of SbXY (X = Se, Te; Y = Br, I) Janus layers (JL) using spin-polarized first-principles calculations. Ab initio molecular dynamics confirm that the 1T phase ($Pm31$)…
Increased power density in modern microelectronics has led to thermal management challenges which can cause degradation in performance and reliability. In many high-power electronic devices, the power consumption and heat removal are…
We present an infrared spectroscopy study of the layered topological semimetal TaNiTe$_5$, a material with a quasi-one-dimensional structure and strong in-plane anisotropy. Despite its structural features, infrared reflectivity and…
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very…
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-temperature Cmcm phase is a dynamic average over lower-symmetry…
Two-dimensional group IV transition-metal dichalcogenides have encouraging thermoelectric applications since their electronic and lattice properties can be manipulated with strain. In this paper, we report the thermoelectric parameters such…
For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS$_2$ represents a novel…
LaOBiPbS$_3$ is a kind of pnictogen-dichalcogenide layered compounds, which have recently been experimentally investigated as thermoelectric materials owing to their low thermal conductivity and high controllability of constituent elements.…
Establishing strong electron-correlations not only shed lights on overcoming the trade-off limitations for optimizing thermoelectric materials, but can also introduce new functionalities that extend the vision of conventional thermoelectric…
Half-Heusler compounds usually exhibit relatively higher lattice thermal conductivity that is undesirable for thermoelectric applications. Here we demonstrate by first-principles calculations and Boltzmann transport theory that the BiBaK…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
Thermodynamic stability and vibrational anharmonicity of single layer black phosphorene (SLBP) are studied using a spectral energy density (SED) method. Thermal stability of SLBP sheet is analyzed by computing phonon dispersion at 300 K,…
Introducing hierarchical disorder from multiple defects into materials through nanostructuring is one of the most promising directions to achieve extremely low thermal conductivities and thus improve thermoelectric performance. The success…
We present in this letter terahertz (THz) metamaterials with low ohmic losses made from low-temperature superconductor niobium nitride (NbN) films. The resonance properties are characterized by THz time-domain spectroscopy. The unloaded…
The lattice thermal conductivity of the candidate thermoelectric material Mg$_3$Sb$_2$ is studied from first principles, with the inclusion of anharmonic, isotope, and boundary scattering processes, and via an accurate solution of the…
We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…
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…
Ternary pnictides semiconductors with II-IV-V2 stoichiometry hold potential as cost effective thermoelectric materials with suitable electronic transport properties, but their lattice thermal conductivities ($\kappa$) are typically too…
Tin Selenide (SnSe) is one of the best thermoelectric materials reported to date. The possibility of growing few-layer SnSe helped boost the interest in this long-known, earth abundant material. Pristine SnSe in bulk, mono- and few-layer…