Related papers: Compound Defects in Halide Perovskites: A First-Pr…
Self-regulation of free charge carriers in perovskites via Schottky defect formation has been posited as the origin of the well-known defect tolerance of metal halide perovskite materials that are promising candidates for photovoltaic…
Hybrid organic-inorganic halide perovskites for photovoltaics have attracted research interest due to their unique material properties, but suffered from poor material stability. In this work, we investigated the surface phase diagrams of…
This paper comparatively investigates the structural and electronic properties of hybrid perovskites MAPbBr$_x$I$_{1-x}$ and SbH$_4$PbBr$_x$I$_{1-x}$ by means of DFT-based calculations. The main aim is to check if the increase in band gap…
We report that device architecture engineering has a substantial impact on the reverse bias instability that has been reported as a critical issue in commercializing perovskite solar cells. We demonstrate breakdown voltages exceeding -15 V…
Hot-carrier cooling (HCC) in metal halide perovskites in the high-density regime is significantly slower compared to conventional semiconductors. This effect is commonly attributed to a hot-phonon bottleneck but the influence of the lattice…
The centrosymmetric halide perovskites undergo a continuous phase transition from a normal insulator to a topological insulator at the critical value of strain. Contrarily, in noncentrosymmetric halide perovskites, this phase transition is…
Halide perovskites have emerged as a promising class of materials for photovoltaic applications. A challenge in these applications is how to prevent the crystal structure from degradation to photovoltaically inactive phases, which requires…
Instability of hybrid organic-inorganic halide perovskites hinders their development for photovoltaic applications. First-principle calculations are used for evaluation of a decomposition reaction enthalpy of hybrid halide perovskites,…
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…
The electronic properties of ABX3 (A = Cs, CH3NH3, NH2CHNH2; B = Sn, Pb; X = Cl, Br, I) type compounds in the cubic phase are systematically studied using the first-principles calculations. We find that these compounds have direct band gaps…
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects and carbon clusters in the 4H polytype of silicon carbide (4H-SiC) under a carbon-rich condition. We applied a…
Halide perovskites are promising optoelectronic materials, but their time-dependent permanent deformation under illumination (i.e., photo-creep) is poorly understood, limiting their mechanical stability. Here we report wavelength-dependent…
The toxicity and stability issues of lead-based perovskites motivate the search for non-toxic, durable alternatives. This work examines lead-free $\mathrm{Mg_3ZBr_3}$ ($Z=\mathrm{As,Sb,Bi}$) halide perovskites as optoelectronic materials,…
Two critical limitations of organic-inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high-throughput density functional theory (DFT)…
Halide perovskites are strongly influenced by large amplitude anharmonic lattice fluctuations at room temperature. We develop a tight binding model for dynamically disordered MAPbI$_3$ based on density functional theory (DFT) calculations…
Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modelling. These `plastic crystals' feature dynamic processes across multiple length-scales and time-scales, which include: (i)…
The last five years have witnessed a remarkable progress in the field of lead halide perovskite materials and devices. Examining the existing body of literature reveals staggering inconsistencies in the reported results among different…
Halide perovskites have been extensively studied owing to their excellent optoelectronic properties and their unique lattice characteristics, that are very soft and anharmonic. Recent studies indicate the importance of a deep understanding…
The mechanical properties of hybrid perovskite materials are important for device flexibility, resistance to fracture, epitaxial growth, surface energetics of quantum dots, and induction or relief of stress in thin films due to thermal…
The use of mixed cation absorber composition was considered as an efficient strategy to mitigate the degradation effects in halide perovskite solar cells. Despite the reports about partial stabilization at elevated temperatures, unfavorable…