相关论文: Structural Stability and Optoelectronic Properties…
Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photo-battery device. Here, we investigate Li ions…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
The understanding of the mixed ionic-electronic nature of charge transport in Metal Halide Perovskites (MHPs) and the role of morphological and interface defects is crucial for improving the performance of MHP based photovoltaic devices. We…
Solar cells based on inorganic perovskite CsPbI3 are promising candidates to resolve the challenge of operational stability in the field of perovskite photovoltaics. For stable operation, however, it is crucial to thoroughly understand the…
The performance of organometallic perovskite solar cells has rapidly surpassed that of both conventional dye-sensitised and organic photovoltaics. High power conversion efficiency can be realised in both mesoporous and thin-film device…
The esoteric importance of intermolecular hydrogen bonding interaction to design novel methylammonium trihalide organic-inorganic hybrid perovskite solar cell materials is uncovered, establishing the unified structure-property relationship…
We have investigated the optoelectronic and thermoelectric properties of hexagonal antiperovskites Ba$_3$DN (D = Sb, Bi) using DFT calculations. The calculated equilibrium lattice parameters of both compounds are in good agreement with the…
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…
Perovskite BaSnO3 has an Sn s-orbital conduction band minimum, which makes it of interest as a transparent-conducting oxide parent compound but also contraindicates the ferroelectric instability characteristic of the related compound…
Mechanical strain can modify the structural and electronic properties of methylammonium lead iodide MAPbI3. The consequences of ferroelastic hysteresis, which involves the retention of structural memory upon cycles of deformation, in…
The development of high efficiency perovskite solar cells has sparked a multitude of measurements on the optical properties of these materials. For the most studied methylammonium(MA)PbI$_3$ perovskite, a large range (6-55 meV) of exciton…
Entirely inorganic perovskites have attracted enormous attention of late owing to their outstanding applications in optoelectronics including highly stable perovskite solar cells. In-depth understanding of the optoelectronic and transport…
Two-dimensional (2D) layered lead iodide (PbI2) is an important precursor and common residual species during the synthesis of lead-halide perovskites. There currently exist some debates and uncertainties about the effect of excess PbI2 on…
Structure, optical and electronic properties of predicted stables Perovskites ABX3 are calculated using DFT approach. The modified Becke-Johnson potential is also used to investigate electrical and optical properties. The density of states…
Atomic dynamics takes a fundamental part in numbers of physical properties of solids like high-Tc superconductivity, semiconducting transports, and thermoelectricity. Perovskite CH3NH3PbI3 exhibits outstanding photovoltaic performances, but…
Hybrid organic-inorganic halide perovskites with the prototype material of CH$_{3}$NH$_{3}$PbI$_{3}$ have recently attracted intense interest as low-cost and high-performance photovoltaic absorbers. Despite the high power conversion…
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…
We investigate the structural, electronic and optical properties of mixed bromide-iodide lead perovskite solar cell CH$_3$NH$_3$Pb(I$_{1-x}$Br$_x$)$_3$ by means of the virtual crystal approximation (VCA) within density functional theory…
With recent advances in strain engineering and its widespread applications, it is becoming increasingly important to understand the effect of biaxial strain on the most common structural phase of perovskites -- the orthorhombic $Pnma$…
The outstanding performance of organic-inorganic metal trihalide solar cells benefits from the exceptional photo-physical properties of both electrons and holes in the material. Here, we directly probe the free-carrier dynamics in Cs-doped…