Related papers: Accurate and efficient band-gap predictions for me…
We investigate the structural, mechanical, and thermoelectric properties of lead-free double halide perovskites Cs2TeX6 (X = Cl, Br, I) using first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 band gap is…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…
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…
We perform full 3D topology optimization (in which "every voxel" of the unit cell is a degree of freedom) of photonic-crystal structures in order to find optimal omnidirectional band gaps for various symmetry groups, including fcc…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
Defect engineering is applied to hybrid (CH$_3$NH$_3$)PbI$_3$ organic-inorganic perovskites. These materials have become one of the most promising low-cost alternatives to traditional semiconductors in the field of photovoltaics and light…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
The lead halide perovskites demonstrate huge potential for optoelectronic applications, high energy radiation detectors, light emitting devices and solar energy harvesting. Those materials exhibit strong spin-orbit coupling enabling…
Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH3NH3PbI3 with a…
Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse correlation with high refractive…
As they combine decent mobilities with extremely long carrier lifetimes, organic-inorganic perovskites have opened a whole new field in opto\-electronics. Measurements of their underlying electronic structure, however, are still lacking.…
Antisolvent crystallization methods are frequently used to fabricate high-quality perovskite thin films, to produce sizable single crystals, and to synthesize nanoparticles at room temperature. However, a systematic exploration of the…
Metal halides, particularly MX and MX$_2$ compounds (where M represents metal elements and X = F, Cl, Br, I), have attracted significant interest due to their diverse electronic and optoelectronic properties. However, a comprehensive…
Anion exchange offers great flexibility and high precision in phase control, compositional engineering and optoelectronic property tuning. Different from previous successful anion exchange process in liquid solution, herein, we develop a…
We study the quasiparticle band gap of the hybrid organic-inorganic lead halide perovskite CH$_3$NH$_3$PbI$_3$, using many-body perturbation theory based on the $GW$ approximation. We perform a systematic analysis of the band gap…
Halide perovskites are a promising class of materials for optoelectronic and photovoltaic applications, exhibiting high power conversion efficiency due to strong light absorption and long carrier diffusion lengths. While various aspects of…
Halide perovskites exhibit unpredictable properties in response to environmental stressors, due to several composition-dependent degradation mechanisms. In this work, we apply data visualization and machine learning (ML) techniques to…
Machine learning techniques are utilized to estimate the electronic band gap energy and forecast the band gap category of materials based on experimentally quantifiable properties. The determination of band gap energy is critical for…