Related papers: First-principles thermodynamics of CsSnI3
Metal halide perovskites possess many physical properties amenable to optoelectronic applications, whereas the realization of these potentials has been hampered by their environmental and electronic instabilities. The morphological and…
Chalcogenide perovskites have been recently under the researchers spotlight as novel absorber materials for photovoltaic applications. BaZrS$_3$, the most investigated compound of this family, shows a high absorption coefficient, a bandgap…
Metal halide perovskites (MHPs) have had a profound impact on numerous emerging optoelectronic technologies, achieving performance metrics that rival or exceed incumbent materials. This impact is underpinned by the exceptional properties of…
We present first-principles density functional theory (DFT) investigations of mechanical, thermodynamic and optical properties of synthesized inverse-perovskites Sc3InX (X = B, C, N). The elastic constants at zero pressure and temperature…
Hybrid organic-inorganic halide perovskites have emerged as a disruptive new class of materials, exhibiting optimum properties for a broad range of optoelectronic applications, most notably for photovoltaics. The first report of highly…
We present an \textit{ab-initio} study of the quasi-2D layered perovskite Sr$_3$Hf$_2$O$_7$ com\-pound, performed within the framework of the Density Functional Theory and lattice dynamics analysis. At high temperatures, this compound takes…
Halide exchange in lead-based halide perovskites has been studied extensively. While mixed Cl-Br or Br-I alloy compositions can be formed with no miscibility gaps, this is precluded for mixed Cl-I compositions, due to the large difference…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
The low-frequency phonon branches of metal halide perovskites typically exhibit the characteristic of hardening with the increase of the cation mass, which leads to anomalous thermal transport phenomenon. However, the underlying physical…
We investigate the thermoelectric properties of two newly synthesized columnar double halide perovskites Cs$_2$AgPdCl$_5$ and Cs$_2$AgPtCl$_5$. These materials accommodate a distorted local polyhedral architecture with tetrahedral symmetry…
The temperature-dependent photoluminescence of perovskite quantum dots (CsPbBr3) in the visible band, is analyzed to evaluate their suitability for use in thermometry. A differential measurement of the photoluminescence can be used to…
This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and applies them in macro-scale device models. This work…
Lead halide perovskite nanocrystals (NCs) in a glass matrix combine excellent optical properties and stability against environment. The spectral and temporal characteristics of photoluminescence from CsPbBr$_3$ and CsPb(Cl,Br)$_3$…
By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and…
Inorganic lead halide perovskite materials have attracted great attention recently due to their potential for greater thermal stability compared to hybrid organic perovskites. However, the high processing temperature to convert from the…
Organic-inorganic hybrid halide perovskites have ignited tremendous interests for photovoltaic applications. However, their nonlinear optical response has not been studied although many of these structures lack the centrosymmetry and…
Negative dielectric constant materials, once an incumbrance for physicists, are now the stockpiles of unique optical and microwave devices that will also avoid complex geometries. We report the observation of temperature dependent negative…
Structural phase transitions as a function of temperature dictate the structure--functionality relationships in many technologically important materials. Harmonic Hamiltonians have proven successful in predicting the vibrational properties…
All the new layer perovskite superconductors seem to show a phenomenon of symmetry mixing with repect to the order parameter. An analysis of the different alternative of mixing and how far could them be presented is carried out. For the…
Thermoelectric materials create an electric potential when subject to a temperature gradient and vice versa hence they can be used to harvest waste heat into electricity and in thermal management applications. However, finding highly…