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Interstitial defects are inevitably present in doped semiconductors that enable modern-day electronic, optoelectronic or thermoelectric technologies. Understanding of stability of interstitials and their bonding mechanisms in the silicon…
Zintl phases are excellent thermoelectric prospects to put the waste heat to good use. In the quest of the same, using first-principles methods combined with Boltzmann transport theory, we explored two recent phases NaSrSb and NaBaSb. We…
The anisotropic thermoelectric transport properties of bulk silicon strained in [111]-direction were studied by detailed first-principles calculations focussing on a possible enhancement of the power factor. Electron as well as hole doping…
The thermoelectric properties of n type nanoscale three dimensional (3D) Si phononic crystals (PnCs) with spherical pores are studied. Density functional theory and Boltzmann transport equation under the relaxation time approximation are…
The extensive applications of cubic silicon in flexible transistors and infrared detectors are much hindered by its intrinsic properties. Metastable silicon phases, such as Si-III, IV and XII prepared using extreme pressure method, provide…
The effects of various transition metal dopants on the electrical and thermal transport properties of Fe1-xMxSi alloys (M= Co, Ir, Os) are reported. The maximum thermoelectric figure of merit ZTmax is improved from 0.007 at 60 K for pure…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
Thermoelectric properties of the type-I clathrates Ba$_8$Cu$_x$Si$_{46-x}$ ($3.6 \leq x \leq 7$, $x$ = nominal Cu content) are investigated both experimentally and theoretically. The polycrystalline samples are prepared either by melting,…
We use first-principles electronic structure methods to calculate the electronic thermoelectric properties (i.e. due to electronic transport only) of single-crystalline bulk $n$-type silicon-germanium alloys vs Ge composition, temperature,…
We investigate electronic structures and thermoelectric properties of recent synthetic half-Heusler $\mathrm{ZrNiPb}$ by using generalized gradient approximation (GGA) and GGA plus spin-orbit coupling (GGA+SOC). Calculated results show that…
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…
Thermoelectric device is a promising next-generation energy solution owing to its capability to transform waste heat into useful electric energy, which can be realized in materials with high elec- tric conductivities and low thermal…
Topological semimetal may have substantial applications in electronics, spintronics and quantum computation. Recently, ZrTe is predicted as a new type of topological semimetal due to coexistence of Weyl fermion and massless triply…
As a result of suppressed phonon conduction, large improvements of the thermoelectric figure of merit, ZT, have been recently reported for nanostructures compared to the raw materials' ZT values. It has also been suggested that low…
High thermal conductivity electronic materials are critical components for high-performance electronic and photonic devices as either active functional materials or thermal management materials. We report an isotropic high thermal…
The lattice thermal conductivities of silicon clathrate frameworks II and VIII are investigated by using ab initio lattice dynamics and iterative solution of the linearized Boltzmann transport equation(BTE) for phonons. Within the…
Silicon carbide nanoparticles with diameters around 8 nm and with narrow size distribution have been finely mixed with doped silicon nanopowders and sintered into bulk samples to investigate the influence of nanoinclusions on electrical and…
High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…
For high efficiency thermoelectric power conversion not only improvement of materials properties but also prediction and synthesis of new thermoelectric materials is needed. Here we have carried out a systematic investigation on…
We conduct comprehensive investigations of both thermal and electrical transport properties of SnSe and SnS using first-principles calculations combined with the Boltzmann transport theory. Due to the distinct layered lattice structure,…