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A topological phase transition from a trivial insulator to a $\mathbb{Z}_2$ topological insulator requires the bulk band gap to vanish. In the case of noncentrosymmetric materials, these phases are separated by a gapless Weyl semimetal…
Hybrid organic-inorganic metal halide perovskites are emerging materials in photovoltaics, whose bandgap is one of the most crucial parameters governing their light harvesting performance. Here we present the temperature and photocarrier…
The natural van der Waals heterostructure 4H$_b$-TaS$_2$ composed of alternating 1T- and 1H-TaS$_2$ layers serves as a platform for investigating the electronic correlations and layer-dependent properties of novel quantum materials. The…
We report the temperature evolution of the Dirac band in semiconducting zirconium pentatelluride (ZrTe$_5$) using magneto-infrared spectroscopy. We find that the band gap is temperature independent at low temperatures and increases with…
We study the effects of temperature on the topological nature of ZrTe$_5$, which sits near the phase boundary between strong and weak topological insulating orders. Using first-principles calculations, we show that the band gap and the…
Ultrafast optical spectroscopy is used to study the antiferromagnetic f-electron system USb2. We observe the opening of two charge gaps at low temperatures (<45 K), arising from renormalization of the electronic structure. Analysis of our…
In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…
Thermoelectrics are promising to address energy issues but their exploitation is still hampered by low efficiencies. So far, much improvement has been achieved by reducing the thermal conductivity but less by maximizing the power factor.…
We theoretically investigate the thermoelectric properties of semiconducting (gapped) materials by varying the degrees of polynomials in their energy dispersion relations, in which either the valence or conduction energy dispersion depends…
The temperature dependence of the band gap is crucial to a semiconductor. Bulk black phosphorus (BP) is known to exhibit an anomalous behavior. Through optical spectroscopy, here we show that the temperature effect on BP band gap gradually…
The temperature renormalization of the bulk band structure of a topological crystalline insulator, SnTe, is calculated using first principles methods. We explicitly include the effect of thermal-expansion-induced modification of electronic…
Thermoelectric power of a material, typically governed by its band structure and carrier density, can be varied by chemical doping that is often restricted by solubility of the dopant. Materials showing large thermoelectric power are useful…
Enhancing band convergence is an effective way to optimize the thermoelectric (TE) properties of materials. However, the temperature-induced band renormalization is commonly ignored. By employing the recently-developed electron-phonon…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
Detailed experimental studies of the conductance of mesoscopic GaAs devices in the few-mode regime reveal a novel thermal effect: for temperatures up to at least 10 K the measured gate characteristics, i.e. conductance $G$ versus gate…
This research work introduces the DFT through FP-LAPW+lo technique in WIEN2k software to obtain information about structural, thermoelectric, and optoelectronic characteristics of CaZnC and CaZnSi materials. The structural optimization was…
The emergence of symmetry-breaking orders such as ferromagnetism and the weak interlayer bonding in van der Waals materials, offers a unique platform to engineer novel heterostructures and tune transport properties like thermal…
The electronic structure and thermopower ($\alpha$) behavior of LaFeO$_{3}$ compound were investigated by combining the ab-initio electronic structures and Boltzmann transport calculations. LSDA plus Hubbard U (U = 5 eV) calculation on…
We report measurements and calculations on the properties of the intermetallic compound Be$_5$Pt. High-quality polycrystalline samples show a nearly constant temperature dependence of the electrical resistivity over a wide temperature…
We employ first principles density-functional theory (DFT) and the Bethe-Salpeter equation (BSE) in the framework of tight-binding based maximally localized Wannier functions (MLWF-TB) model to investigate the electronic and optical…