Related papers: Mechanical Ductile Detwinning in CH3NH3PbI3 Perovs…
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…
Metal halide perovskites exhibit a materials physics that is distinct from traditional inorganic and organic semiconductors. While materials such as CH3NH3PbI3 are non-magnetic, the presence of heavy elements (Pb and I) in a…
The energetics and the electronic structure of methylammonium lead bromine (CH3NH3PbBr3) perovskite (001) surfaces are studied based on density functional theory. By examining the surface grand potential, we predict that the…
In the rapidly progressing field of organometal halide perovskites, the dimensional reduction could open up new opportunities for device applications. Herein, taking the recently synthesized trimethylsulfonium lead triiodide…
We report here ab initio density functional theory (DFT) calculations of structural, elastic, Peierls stress, thermodynamic and optical properties of RRh3B (R = Y, Zr and Nb) using the plane wave psedudopotential method. The materials…
While low-dimensional organometal halide perovskites are expected to open up new opportunities for a diverse range of device applications, like in their bulk counterparts, the toxicity of Pb-based halide perovskite materials is a…
The extended carrier lifetime in hybrid halide perovskites was attributed to a quasi-indirect band gap that arises due to Rashba splitting in both conduction and valence band edges. In this paper, we present results for an effective…
CH3NH3PbI3 perovskite is nowadays amongst the most promising photovoltaic materials for energy conversion. We have studied by ab-initio calculations, using several levels of approximation - namely density functional theory including…
Compared to first principles studies like DFT (physically accurate, computationally expensive), the TB approach allows the disentanglement of the region of interest, to wit the fermi level. This allows the creation of simplified, highly…
The impact of twin boundaries (TBs) on the microstructure evolution and plastic deformation mechanisms of face-centered cubic (FCC) metals has been extensively studied since the discovery that nanotwinned materials exhibit a favorable…
Low stability of organic-inorganic perovskite (CH3NH3PbI3) solar cells in humid air environments is a serious drawback which could limit practical application of this material severely. In this study, from real-time spectroscopic…
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…
The dynamics of transformation twins in SrxBa1-xSnO3 (x=0.6,0.8) perovskite has been studied by dynamical mechanical analysis in three-point bend geometry. This material undergoes phase transitions from orthorhombic to tetragonal and cubic…
Two-dimensional (2D) halide perovskites (HPs) are promising materials for various optoelectronic applications, yet a comprehensive understanding of their dynamics is still elusive. Here, we offer insight into the dynamics of prototypical 2D…
Recent advancements in dislocation engineering are reshaping the traditional view towards ceramics being brittle. Here, we use KTaO3 (KTO), a perovskite oxide that is newly discovered with room-temperature bulk plasticity, and demonstrate…
BaTiO3 (BTO) is one of the most interesting classes of perovskite materials. The present study has been complied to explore some physical properties such as mechanical, vibrational, thermo-physical, and temperature dependent thermodynamic…
We report on the temperature dependence of thermal conductivity of single crystalline and polycrystalline organometallic perovskite CH3NH3PbI3. The comparable absolute values and temperature dependence of the two sample's morphologies…
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…
The recent reaching of 20% of conversion efficiency by solar cells based on metal hybrid perovskites (MHP), e.g., the methylammonium (MA) lead iodide, CH3NH3PbI3 (MAPbI3), has excited the scientific community devoted to the photovoltaics…
The structural characteristics of the perovskite- based ferroelectric Pb(Zn1/3Nb2/3)O3-9%PbTiO3 at the morphotropic phase boundary (MPB) region (x≃0.09) have been analyzed. The analysis is based on the symmetry adapted free energy…