Related papers: Phonon-assisted optical absorption in BaSnO$_3$ fr…
The new technology of energy conversion must be developed to ensure energy sustainability. Thermoelectric (TE) materials provide an effective means to solve the energy crisis. As a potential TE candidate, the TE properties of perovskite…
Perovskite BaSnO3 has an Sn s-orbital conduction band minimum, which makes it of interest as a transparent-conducting oxide parent compound but also contraindicates the ferroelectric instability characteristic of the related compound…
Alkaline earth stannates have emerged as promising transparent conducting oxides due to their wide band gaps and high room-temperature electron mobilities. Among them, CaSnO$_3$ possesses the widest band gap, yet reported mobilities vary…
We investigate numerically the impact of the electron-phonon scattering on the optical properties of a perovskite material (CH3NH3PbI3). Using non-equilibrium Green functions formalism, we calculate the local density-of-states for several…
The high thermal conductivity of boron arsenide (BAs) makes it a promising material for optoelectronic applications in which thermal management is central. In this work, we study the finite temperature optoelectronic properties of BAs by…
$\beta$-Ga$_2$O$_3$ is an ultra-wide bandgap semiconductor and is thus expected to be optically transparent to light of sub-bandgap wavelengths well into the ultraviolet. Contrary to this expectation, it is found here that free electrons in…
Structural and optoelectronic properties of BaThO3 cubic perovskite are calculated using all electrons full potential linearized augmented plane wave (FP-LAPW) method. Wide and direct band gap, 5.7 eV, of the compound predicts that it can…
BaZrS3 is a prototypical chalcogenide perovskite, an emerging class of unconventional semiconductor. Recent results on powder samples reveal that it is a material with a direct band gap of 1.7-1.8 eV, a very strong light-matter interaction,…
In the development of highly efficient photovoltaic cells, solid perovskite systems have demonstrated unprecedented promise, with the figure of merit exceeding nineteen percent of efficiency. In this paper, we investigate the optical and…
Perovskite oxides ABO$_3$ containing heavy B-site elements are a class of candidate materials to host topological metals with a large spin-orbit interaction. In contrast to the band insulator BaSnO$_3$, the semimetal BaPbO$_3$ is proposed…
MASnI$_3$, an organometallic halide, has great potential in the field of lead-free perovskite solar cells. Ultraviolet photons have been shown to generate deep trapping electronic defects in mesoporous TiO$_2$-based perovskite, affecting…
Due to the photo-instability and hysteresis of TiO$_2$ electron transport layer (ETL) in perovskite solar cells (PSCs), novel electron transport materials are highly demanded. Here, we show ideal band alignment between La-doped BaSnO$_3$…
We investigate phonon transport in perovskite strontium titanate (SrTiO3) which is stable above its phase transition temperature (~105 K) by using first-principles molecular dynamics and anharmonic lattice dynamics. Unlike conventional…
Silicon carbide (SiC) is an indirect-gap semiconductor material widely used in electronic and optoelectronic applications. While experimental measurements of the phonon-assisted absorption coefficient of SiC across its indirect gap have…
The infrared (IR) reflectivity spectra of orthorhombic manganese perovskites PrMnO$_3$ and CaMnO$_3$ are studied in the frequency range of optical phonon modes at temperatures varying from 300 to 4 K. The IR phonon spectra of these two…
The discovery of superconductivity at 203K in SH$_3$ is an important step toward higher values of $T_c$. Predictions based on state-of-the-art DFT for the electronic structure, including one preceding experimental confirmation, showed the…
BaSnO$_3$ exhibits the highest carrier mobility among perovskite oxides, making it ideal for oxide electronics. Collective charge carrier oscillations, plasmons, are expected to arise in this material, thus providing a tool to control the…
Hybrid perovskites (CH3NH3PbI3) is one of the most promising novel materials for solar harvesting. Toxicity of lead (Pb), however, has always remained a concern. We investigated the electronic structure of complete replacement of Pb by…
Transition-metal perovskite oxides exhibit moderately correlated metallic phases, several of which exhibit a $T^2$ resistivity scaling up to temperatures far exceeding the regime where Fermi-liquid electron-electron scattering is expected…
We report first-principles density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of BaO/BaTiO$_3$ and SrO/SrTiO$_3$ nanosized heterojunctions grown on top of a silicon substrate.…