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The emergence of methyl-ammonium lead halide (MAPbX3) perovskites motivates the identification of unique properties giving rise to exceptional bulk transport properties, and identifying future materials with similar properties. Here, we…
Size- and shape- dependent unique properties of the metal halide perovskite nanocrystals make them promising building blocks for constructing various electronic and optoelectronic devices. These unique properties together with their easy…
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…
Recent observations indicated that the photoelectric conversion properties of perovskite materials are intimately related to the presence of superlattice structures and other unusual nanoscale features in them. The low dimensional or mixed…
Hybrid organic-inorganic halide perovskites have emerged as a disruptive new class of materials, exhibiting optimum properties for a broad range of optoelectronic applications, most notably for photovoltaics. The first report of highly…
Numerous physical properties of CaPd3Ti4O12 (CPTO) and CaPd3V4O12 (CPVO) double perovskites have been explored based on density functional theory (DFT). The calculated structural parameters fairly agree with the experimental data to confirm…
Hybrid organic-inorganic perovskites (HOIPs) have emerged to the forefront of optoelectronic materials advancement in the past few years. Due to the nature of organic compounds within the perovskite structure, its optoelectronic properties…
In this paper we analyze the band-structure of two-dimensional (2D) halide perovskites by considering structures related to the simpler case of the series, (BA)$_2$PbI$_4$, in which PbI$_4$ layers are intercalated with butylammonium…
Thermoelectric materials with a high figure of merit (ZT) are highly demanded for a sustainable solution to the energy crisis. In this study, we have predicted three new double perovskite oxides (DPOs), Ba2GaXO6 (X = V, Nb, Ta), with high…
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…
Stability and toxicity issues with the hybrid lead iodide perovskite MAPbI$_3$ necessitate a hunt for potential alternatives. Here, we shed light on promising photovoltaic properties of gold mixed-valence halide perovskites…
Emergence of inorganic metal halide perovskites as multifunctional optoelectronic materials are due to their exceptional tunability in optoelectronic properties. This study sought to enhance the physical and mechanical properties of…
The intrinsic d.c. electrical resistivity ($\rho$) - measurable on single crystals only - is often the quantity first revealing the properties of a given material. In the case of CH$_3$NH$_3$PbI$_3$ perovskite measuring $\rho$ under white…
2D organic-inorganic hybrid perovskites (2DHPs) consist of alternating anionic metal-halide and cationic organic layers. They have widely tunable structural and optical properties. We review the role of the organic cation in defining the…
Since the very early stages of research on sustainable technologies, green energy conversion has always been a prime focus. With the discoveries of countless functional materials in recent years, significant progress has been made to meet…
Metal halide perovskites (MHPs) combine extraordinary optoelectronic properties with chemical and mechanical properties not found in their semiconductor counterparts. For instance, they exhibit optoelectronic properties on par with…
Investigation of the inherent field-driven charge transport behaviour of 3D lead halide perovskites has largely remained a challenging task, owing primarily to undesirable ionic migration effects near room temperature. In addition, the…
Halide perovskites are a promising class of materials for optoelectronic and photovoltaic applications, exhibiting high power conversion efficiency due to strong light absorption and long carrier diffusion lengths. While various aspects of…
Optically active defects often play a crucial role in governing the light emission as well as the electronic properties of materials. Moreover, defect-mediated states in the mid-gap region can trap electrons, thus opening a path for the…
Halide perovskites are promising materials for light-emitting and light-harvesting applications. In this context, two-dimensional perovskites such as nanoplatelets or Ruddlesden-Popper and Dion-Jacobson layered structures are important…