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2D quantum confined hybrid materials are of great interest from a solid state physics standpoint because of the rich multibody phenomena hosted, their tunability and easy synthesis allowing to create material libraries. In addition, from a…
We report first-principles calculations, using the full potential linear augmented plane wave method, on six lead halide semiconductors, namely, CH3NH3PbI3, CH3NH3PbBr3, CsPbX3 (X=Cl, Br, I), and RbPbI3. Exchange is modeled using the…
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…
Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications. In this study, we provide first-principles insights into their electronic…
Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
Methylammonium lead triiodide (CH3NH3PbI3) perovskite solar cell is a gem in the list of photovoltaic semiconductors. Although there are numerous fundamental and technological questions yet to be addressed covering various aspects of this…
Halide exchange in lead-based halide perovskites has been studied extensively. While mixed Cl-Br or Br-I alloy compositions can be formed with no miscibility gaps, this is precluded for mixed Cl-I compositions, due to the large difference…
Organic-inorganic hybrid halide perovskites, in which the A cations of an ABX$_3$ perovskite are replaced by organic cations, may be used for photovoltaic and solar thermoelectric applications. In this contribution, we systematically study…
Leveraging strong optoelectronic responses to external stimuli, such as temperature and electric fields, is central to the development of advanced photonic technologies, including adaptive photodetectors and reconfigurable photovoltaic…
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…
Hybrid Lead halide perovskites, despite having unique intrinsic properties with the possibility of flexible synthesis and device fabrication, still suffer from two fundamental issues, i.e. stability in external environment and toxicity due…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
Hybrid organic-inorganic perovskites, MAPbX3 (X= halogen), containing methylammonium (MA: CH3-NH3+) in the large voids conformed by the PbX6 octahedral network, are the active absorption materials in the new generation of solar cells.…
Owing to the increasing popularity of lead-based hybrid perovskites for photovoltaic (PV) applications, it is crucial to understand their defect physics and its influence on their optoelectronic properties. In this work, we simulate various…
Manipulating materials properties far from equilibrium recently garnered significant attention, with experimental emphasis on transient melting, enhancement, or induction of electronic order. A more tantalizing aspect of the matter-light…
In a search for Lead-free materials that could be used as alternatives to the hybrid perovskites,(MA)PbX3, in photovoltaic applications, we have discovered a hybrid double perovskite, (MA)2KBiCl6, which shows striking similarities to the…
Methylammonium lead tribromide perovskite (CH3NH3PbBr3, or MAPbBr3) as a photovoltaic material has attracted a great deal of recent interest. Factors that are important in their application in optoelectronic devices include their fractional…
Based on density functional theory (DFT), we performed first-principle studies on the electronic structure, magnetic state and optical properties of two-dimensional (2D) transition-metal phosphorous trichalcogenide MnPX$_3$ (X=S and Se).…
This study presents a computational framework to investigate and predict the complicated multiphase properties of eco-friendly lead-free piezoelectric materials, which are crucial for sustainable technological progress. Although their…
Calcium batteries (CBs) are an attractive post-Li-ion technology, offering the appeal of Ca's natural abundance and high volumetric energy density. However, practical realization of CBs remains limited by the scarcity of positive electrode…