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A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and metals for another ones, these substances…

Electron-phonon interaction (EPI) is presumably detrimental for thermoelectric performance in semiconductors because it limits carrier mobility. Here we show that enhanced EPI with strong energy dependence offers an intrinsic pathway to…

Thermoelectric materials intrigue much interest due to their wide range of application such as power generators and refrigerators. The efficiency of thermoelectric materials is quantified by the figure of merit, and a figure greater than…

In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT)…

Large efforts in improving thermoelectric energy conversion are devoted to energy filtering by nanometer size potential barriers. In this work we perform an analysis and optimization of such barriers for improved energy filtering. We merge…

Transition metal penta-tellurides, ZrTe5 and HfTe5 have been recently drawn a lot of attention due to their fascinating physical properties and for being prominent materials showing topological phase transitions. In this study, we…

Thermal FEM (Finite Element Method) simulations can be used to predict the thermal behavior of power semiconductors in application. Most power semiconductors are made of silicon. Silicon thermal material properties are significantly…

Quantifying charge-state transition energy levels of impurities in semiconductors is critical to understanding and engineering their optoelectronic properties for applications ranging from solar photovoltaics to infrared lasers. While these…

Half metallic ferromagnetic compounds (HMF) are intensively explored for their potential in spintronics application. According to theoretical studies, HMF are those materials where the conduction mechanism is due to one type of spin state,…

Renewable energy resources have emerged as the best alternatives to fossil fuel energy which are rapidly declining with time. Here, eight valence-electron count Half-Heusler(HH) alloys have been studied using reliable first principles…

Ferrimagnetic semiconductors, integrated with net magnetization, antiferromagnetic coupling and semi-conductivity, have constructed an ideal platform for spintronics. For practical applications, achieving high N$\acute{e}$el temperatures…

We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…

Thermoelectric properties in topological insulator Bi2Se3 are explored with multifaceted strategies, i.e., hybrid functional with strain and artificial intelligence methodology. The assessment with the experimental band gap values…

The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…

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…

The coherence of quantum dot qubits fabricated in semiconductors is often limited by charge noise from defects in gate dielectrics, which are material- and process-dependent. Characterizing these defects is an important step towards…

Organic semiconductors show complex phenomena due to their high energetic disorder. A striking example is the possibility of an increased effective temperature T_eff of the charge carrier distribution relative to the lattice temperature,…

Several electrochemical and electrical energy storage devices are reported every day, with the claim of outperforming the established ones. The use of newer materials and recent advanced techniques to synthesize and/or assemble them into a…

The thermoelectric properties of distorted bismuth (110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electrons and phonons. To accurately predict the electronic and…