Related papers: Phonon-assisted optical absorption in BaSnO$_3$ fr…
The optical conductivity of the CuO$_3$-chains, a subsystem of the 1-2-3 materials, is dominated by a broad peak in the mid-infrared ($\omega \approx 0.2$eV), and a slowly falling high-frequency tail. The 1D $t$-$J$-model is proposed as the…
Optically active defects often play a crucial role in governing the light emission as well as the electronic properties of materials. Moreover, defect-mediated states in the mid-gap region can trap electrons, thus opening a path for the…
Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-scale first-principles calculations using a single "special…
We have investigated the structural, mechanical, electronic and optical properties of Rb-based cubic perovskite RbBaX$_3$ (X = F, Cl, Br, I) under hydrostatic pressure, using first-principle density functional theory (DFT). All RbBaX$_3$…
Alkali-metal (potassium) adsorption on FeSe thin films with thickness from two unit cells (UC) to 4-UC on SrTiO3 grown by molecular beam epitaxy is investigated with a low-temperature scanning tunneling microscope. At appropriate potassium…
A comprehensive picture of polaron and bipolaron physics is essential to understand the optical absorption spectrum in many materials with electron-phonon interactions. In particular, the finite-temperature properties are of interest since…
Recently, boron arsenide (BAs) has been measured high thermal conductivity in the experiments, great encouraging for the low-power photoelectric devices. Therefore, in the present work, we have systematically investigated the direct and…
With their broad range of magnetic, electronic and structural properties, transition metal perovskite oxides ABO3 have long served as a platform for testing condensed matter theories. In particular, their insulating character - found in…
Antiperovskite derivatives have recently emerged as promising lead-free alternatives to halide perovskites for optoelectronic applications. Here, using a comprehensive first-principles calculations including density functional perturbation…
In the search for stable lead (Pb) free perovskites, Vacancy ordered double perovskite (VODP), A$_2$BX$_6$ has emerged as a promising class of materials for solar harvesting owing to their nontoxicity, better stability, and unique…
Structural stability, electronic structure and optical properties of CH3NH3BaI3 hybrid perovskite is examined both from theory as well as experiment. Solution-processed thin films of CH3NH3BaI3 exhibited a high band gap of approximately…
The optical absorption of a many (continuum) polaron gas is derived in the framework of a variational approach at zero temperature and weak or intermediate electron-phonon coupling strength. We derive a compact formula for the optical…
In a polar solid, electrons or other charge carriers can interact with the phonons of the ionic lattice, leading to the formation of polaron quasiparticles. The optical conductivity and optical absorption spectrum of a material are affected…
Using density functional theory with the inclusion of van der Waals (vdW) interaction, we have investigated electronic energy bands, density of states, effective masses of charge carriers, and photo absorption coefficients of pseudo-cubic…
In pursuit of an all-inorganic non-toxic perovskite solar cell (PSC) with enhanced performance, we have investigated the rhombohedral phase of the germanium-based rubidium halide perovskites RbGeX$_3$ (X = Cl, Br, I). The structural…
Phonon polaritons (PhPs) (light coupled to lattice vibrations) in the highly anisotropic polar layered material molybdenum trioxide (\alpha-MoO_3) are currently the focus of intense research efforts due to their extreme subwavelength field…
PbTiO$_3$ is a ferroelectric perovskite semiconductor with favourable electronic and optical properties, making it suitable for a wide range of applications, including photo-catalysis and (opto)electronic devices. Despite its relevance, an…
Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave…
The performance of perovskite solar cells recently exceeded 15% solar-to-electricity conversion efficiency for small-area devices. The fundamental properties of the active absorber layers, hybrid organic-inorganic perovskites formed from…
In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…