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Thermophotovoltaics (TPVs) have the potential to exhibit higher power conversion efficiencies than traditional photovoltaics (PVs), with a broad range of applicability from waste recovery systems to aerospace solutions. They operate by…
Functionally graded materials (FGMs) exhibit continuous property variations that enable unique functionalities and provide efficient platforms for systematic property optimization. Here, we report the fabrication of FGMs with graded…
Half-metal ferromagnets were predicted [in IEEE Trans. Mag. 51, 1 (2015)] to give large thermoelectric performance in anti-parallel spin valve configuration. Despite being metals that suffer from the Wiedemann-Franz law, the additional spin…
Few-layer black phosphorus has recently emerged as a promising candidate for novel electronic and optoelectronic device. Here we demonstrate by first-principles calculations and Boltzmann theory that, black phosphorus could also have…
This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…
We use a combination of symmetry analysis and high-throughput density functional theory calculations to search for new ferroelectric materials. We use two search strategies to identify candidate materials. In the first strategy, we start…
We investigate the thermoelectric properties of CaAl$_2$Si$_2$-type Zintl phase compounds $AB_2X_2$ ($A$ = Mg, Ca, Sr, Ba, $B$ = Mg, Zn, Cd, and $X$ = P, As, Sb) using first principles band calculations within the Boltzmann transport theory…
We investigated the electronic properties of epitaxially stabilized perovskite SrIrO3 and demonstrated the effective strain-control on its electronic structure. Comprehensive transport measurements showed that the strong spin-orbit coupling…
We obtained the analytical expression for the effective thermoelectric properties and dimensionless figure of merit of a composite with interfacial electrical and thermal resistances using a micromechanics-based homogenisation. For the…
Although consensus exists that the thermoelectric properties of doped organic semiconductors result from a complex interplay between a large number of mutually dependent factors, there is no consensus on which of these are dominant, or even…
Metal-insulator transition (MIT) materials are a useful platform for emerging microelectronic, optoelectronic, and neuromorphic devices, but their discovery is hindered by the high computational cost of electronic structure modeling, the…
Multifunctional thin films in energy-related devices often must be electrically insulating where a single nanoscale defect can result in complete device-scale failure. Locating and characterizing such defects presents a fundamental problem…
The electronic excitation spectrum of a material characterises the response to external electromagnetic perturbations through its energy loss function (ELF), which is obtained from several experimental sources that usually do not completely…
Direct thermal-to-electric energy converters typically operate in the linear regime, where the ratio of actual maximum power relative to the ideal maximum power, the so-called fill factor (FF), is 0.25. By increasing the FF one can…
Electronic topological phases of matter, characterized by robust boundary states derived from topologically nontrivial bulk states, are pivotal for next-generation electronic devices. However, understanding their complex quantum phases,…
We perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to…
The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…
The deviation of the electron density around the nuclei from spherical symmetry determines the electric field gradient (EFG), which can be measured by various types of spectroscopy. Nuclear Quadrupole Resonance (NQR) is particularly…
We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density functional theory (DFT) of proper ferroelectrics. The core…
The real and imaginary parts of the complex refractive index of SixNyHz have been calculated using density functional perturbation theory. Optical spectra for reflectivity, adsorption coefficient, energy-loss function (ELF), and refractive…