Related papers: Phase transitions in inorganic halide perovskites …
Instabilities relating to cooperative octahedral tilting is common in materials with perovskite structures, and in particular in the sub class of halide perovskites. In this work, the energetics of octahedral tilting in the inorganic metal…
Determining the finite temperature structure of the hybrid perovskite MAPbI3 is a challenge for both experimental and theoretical methods. A very powerful computational method that can resolve the atomic structure is molecular dynamics…
Metal halide perovskite semiconductors have outstanding optoelectronic properties. Although these perovskites are defect-tolerant electronically, defects hamper their long-term stability and cause degradation. Density functional theory…
Metal halide perovskites exhibit a fairly linear increase of the bandgap with increasing temperature, when crystallized in a tetragonal or cubic phase. In general, both thermal expansion and electron-phonon interaction effects contribute…
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…
Perovskite stability is of the core importance and difficulty in current research and application of perovskite solar cells. Nevertheless, over the past century, the formability and stability of perovskite still relied on simplified factor…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
Lead-free halide double perovskites A$_{2}$M(I)M(III)X$_{6}$ have garnered significant attention in the past decade as promising alternatives to CsPbX$_{3}$ perovskites, addressing concerns related to lead toxicity and material instability.…
Vacancy-ordered double perovskites K2SnX6 (X = I, Br, Cl) attract significant research interest due to their potential application as light-absorbing materials in perovskite solar cells. However, a deep insight into their material…
Davemaoite, i.e., $CaSiO_3$ perovskite (CaPv), is the third most abundant phase in the lower mantle and exhibits a tetragonal-cubic phase transition at high pressures and temperatures. The phase boundary in CaPv has recently been proposed…
Halide perovskite semiconductors respond to electric fields in a way that varies across time and length scales. We discuss the microscopic processes that give rise to the macroscopic polarization of these materials, ranging from the optical…
Atomistic simulations of properties of materials at finite temperatures are computationally demanding and require models that are more efficient than the ab initio approaches. Machine learning (ML) and artificial intelligence (AI) address…
Transition metal oxides are promising candidates for thermoelectric applications, because they are stable at high temperature and because strong electronic correlations can generate large Seebeck coefficients, but their thermoelectric power…
Using finite-temperature phonon calculations and machine-learning methods, we calculate the mechanical stability of about 400 semiconducting oxides and fluorides with cubic perovskite structures at 0 K, 300 K and 1000 K. We find 92…
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…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
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…
A numerical diagonalization technique with canonical Monte-Carlo simulation algorithm is used to study the phase transitions from low temperature (ordered) phase to high temperature (disordered) phase of spinless Falicov-Kimball model on a…
Structural phase transitions in the organic inorganic metal halide perovskites are driven via rearrangement of methylammonium cation and distortion in the PbX6 octahedra. Compositional tuning is usually incorporated for suppression of the…
Organolead halide perovskites have attracted substantial attention due to their excellent physical properties, which enable them to serve as the active material in emerging hybrid solid-state solar cells. Here we investigate the…