Related papers: Size Dependent Ternary Halide Solid Solutions in P…
A computational study of the doping of alkali halide crystals (AX: A = Na, K; X = Cl, Br) by ns2 cations (Ga+, In+ and Tl+) is presented. Active clusters of increasing size (from 33 to 177 ions) are considered in order to deal with the…
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we…
Organic-inorganic metal halide perovskites have recently attracted increasing attention as highly efficient light harvesting materials for photovoltaic applications. However, the precise control of crystallization and morphology of…
Current technologies for X-ray detection rely on scintillation from expensive inorganic crystals grown at high-temperature, which so far has hindered the development of large-area scintillator arrays. Thanks to the presence of heavy atoms,…
Migration of halogen vacancies is one of the primary sources of phase segregation and material degradation in lead-halide perovskites. Here we use first principles density functional theory to compare migration energy barriers and paths of…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…
Organic or inorganic (A) metal (M) halide (X) perovskites (AMX3) are semiconductor materials setting the basis for the development of highly efficient, low-cost and multijunction solar energy conversion devices. The best efficiencies…
The phase behavior of a single type of colloid C suspended in near-critical solvents is known to be very rich. Motivated in part by recent experiments we consider a mixture of two colloidal types C1 and C2 in a binary solvent close to its…
Implementation of resonant colloidal nanoparticles for improving performance of organometal halide perovskites solar cells is highly prospective approach, because it is compatible with the solution processing techniques used for any organic…
X-ray diffraction studies showed that the structure of (Sr$_{1-x}$Pr$_x$)TiO$_3$ solid solutions at 300 K changes from the cubic $Pm3m$ to the tetragonal $I4/mcm$ with increasing $x$. The analysis of XANES and EXAFS spectra of the solid…
Nonlinear response in a material increases with its index of refraction as $n^4$. Commonly, $n \sim$ 1 so that diffraction, dispersion, and chromatic walk-off limit nonlinear scattering. Ferroelectric crystals with a periodic 3D…
Two-dimensional (2D) halide perovskites are emerging as promising candidates for nano-electronics and optoelectronics. To realize their full potential, it is important to understand the role of those defects that can strongly impact…
Halide segregation in metal halide perovskites limits their bandgap tunability and hinders their adoption in tandem solar cells and light emitting diodes. Here, we reveal the thermodynamic driving force behind halide segregation in mixed…
Vapor-liquid-solid (VLS) route and its variants are routinely used for scalable synthesis of semiconducting nanowires yet the fundamental growth processes remain unknown. Here, we employ atomic-scale computations based on model potentials…
Halide perovskites belong to an important family of semiconducting materials with unique electronic properties that enable a myriad of applications, especially in photovoltaics and optoelectronics. Their optical properties, including…
Halide perovskite solar cells presented a unique opportunity to apply modern computational materials science techniques to an (initially) poorly understood new material. In this review, we recount the key understanding developed during the…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
The defect-activity in halide perovskites remains a critical factor for the application in optoelectronics. The imperfections (vacancies, anti-sites, interstitials) formed in the lattice of the halide perovskites were considered as a main…
Metal halide perovskites are known to suffer from rapid degradation, limiting their direct applicability. Here, the degradation of phenethylammonium lead iodide (PEA2PbI4) two-dimensional perovskites under ambient conditions is studied…