Related papers: Enhanced thermoelectricity by controlled local str…
We discuss and present search strategies for finding new thermoelectric compositions based on first principles electronic structure and transport calculations. We illustrate them by application to a search for potential n-type oxide…
The thermoelectric properties in one- and two-dimensional silicon and germanium structures have been investigated using first-principle density functional techniques and linear response for the thermal and electrical transport. We have…
Recent advances in the synthesis of inorganic and organic nanowires and nanotubes have provided both components for various functional devices and platforms for the study of low- dimensional transport phenomena. However, tremendous…
The electronic structure change of NiS$_{2-x}$Se$_x$ as a function of Se concentration $x$ has been studied by Ni $L$-edge X-ray absorption spectroscopy (XAS). The XAS spectra show distinct features in Ni $L_3$ edge, indicating whether the…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
The low thermal conductivity of silicon nanostructures, with respect to bulk silicon, opens excellent possibilities for thermoelectric applications because it will enable the use of silicon for the high efficient direct conversion of wasted…
We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
CeCoSi with no local inversion symmetric crystal structure ($P4/nmm$) exhibits a phase transition of unknown origin (Hidden Order: HO) at about 12 K ($T_0$) above the antiferromagnetic transition temperature ($T_{\rm N}=9.4$ K). The…
Topological Insulators (TIs) present an interesting materials platform for nanoscale, high frequency devices because they support high mobility, low scattering electronic transport within confined surface states. However, a robust…
The properties of semiconductors and functional dielectrics are defined by their response in electric fields, which may be perturbed by defects and the strain they generate. In this work, we demonstrate how diffraction-based X-ray…
Structural phase separation in A$_x$Fe$_{2-y}$Se$_2$ system has been studied by different experimental techniques, however, it should be important to know how the electronic uniformity is influenced, on which length scale the electronic…
Transition metal dichalcogenides provide a versatile platform for tunable ferroic phenomena at the atomic scale owing to their reduced dimensionality. Here we investigate the structural, magnetic, and ferroelectric properties of bulk solid…
In this work, we have performed a comprehensive study of dielectric materials NbOX2 (X=Cl, Br, and I) within the framework of density functional theory, incorporating both conventional and hybrid functionals.Our studies focus on the…
Whether porosity can effectively improve thermoelectric performance is still an open question. Herein we report that thermoelectric performance can be significantly enhanced by creating porosity in n-type Mg3.225Mn0.025Sb1.5Bi0.49Te0.01,…
Half-Heusler phases are among the most extensively studied thermoelectic materials. Bipolar thermal conductivity analysis performed for their sub-group based on rare-earth (R) metals, RNiSb, indicated on high mobility ratio in favor of…
We report very highly resolved photoemission spectra of NiS(1-x)Se(x) across the so-called metal-insulator transition as a function of temperature as well as composition. The present results convincingly demonstrate that the low…
Bi2Se3 is a prototypical topological insulator which has a small band gap (~0.3 eV) and topologically protected conducting surface states. This material exhibits quite strong thermoelectric effects. Here we show in a mechanically exfoliated…
La2O2Bi2Pb2S6 is a layered Bi-based oxychalcogenide with a thick four-layer-type conducting layer. Although La2O2Bi2Pb2S6 is a structural analogue of La2O2Bi3AgS6, which is a superconductor, insulating behavior has been observed in…
Layered quasi-two-dimensional transition metal dichalcogenides (TMDCs), which can be readily made in ultrathin films, offer excellent opportunities for studying how dimensionality affects electronic structure and physical properties. Among…
The surface structure of the prototypical topological insulator Bi2Se3 is determined by low-energy electron diffraction and surface X-ray diffraction at room temperature. Both approaches show that the crystal is terminated by an intact…