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Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE and PBE0 are becoming computationally accessible, yet can…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
High-resolution TEM (HRTEM) is a powerful tool for structure characterization. However, methylammonium lead iodide (MAPbI3) perovskite is highly sensitive to electron beams and easily decompose into lead iodide (PbI2). Universal…
Inorganic halide perovskites have emerged as a promising platform in a wide range of applications from solar energy harvesting to computing, and light emission. The recent advent of epitaxial thin film growth of halide perovskites has made…
Organic-inorganic coupling in the hybrid lead-halide perovskite is a central issue in rationalizing the outstanding photovoltaic performance of these emerging materials. Here we compare and contrast the evolution of structure and dynamics…
Understanding the phase behavior of mixed-cation halide perovskites is critical for optimizing their structural stability and optoelectronic performance. Here, we map the phase diagram of MA$_{1-x}$FA$_x$PbI$_3$ using a machine-learned…
Inorganic metal-halide cubic perovskite semiconductors have become more popular in industrial applications of photovoltaic and optoelectronic devices. Among various perovskites, lead-free materials are currently most explored due to their…
Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…
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…
Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound defects that are more…
The first principles calculations of band gaps and bulk moduli of cesium lead halide perovskite solid solutions, $CsPb(I_{1-x}Cl_x)_3$ and $CsPb(I_{1-x}Br_x)_3$, are performed at the level of general gradient approximation of the density…
Lead halide perovskites show remarkable performance when used in photovoltaic and optoelectronic devices. However, the peculiarities of light-matter interactions in these materials in general are far from being fully explored experimentally…
The discovery of lead free all-inorganic alloyed double perovskites have revolutionized photovoltaic research, showing promising light emitting efficiency and its tunability. However, detailed studies regarding optical, exciton, polaron and…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…
Photo- and charge-carrier induced ion migration is a major challenge when utilizing metal halide perovskite semiconductors for optoelectronic applications. For mixed iodide/bromide perovskites, the compositional instability due to light- or…
To date, inorganic halide perovskite nanocrystals show promising contributions in emerging luminescent materials due to their high tolerance to defects. In particular, the development of cesium lead iodide (CsPbI3) has shown its efficiency…
Hybrid lead-halide perovskites have emerged as an excellent class of photovoltaic materials. Recent reports suggest that the organic molecular cation is responsible for local polar fluctuations that inhibit carrier recombination. We combine…
The paper presents the results of measurements of XPS valence band spectra of SiO2/MAPbI3 hybrid perovskites subjected to irradiation with visible light and annealing at an exposure of 0-1000 hours. It is found from XPS survey spectra that…
Theoretical positron lifetime values have been calculated systematically for most of the elements of the Periodic Table. Self-consistent and non-self-consistent schemes have been used for the calculation of the electronic structure in the…