A5102826931- Perovskite Materials and Applications
- Machine Learning in Materials Science
- Solid-state spectroscopy and crystallography
- Advanced Photocatalysis Techniques
- Transition Metal Oxide Nanomaterials
- 2D Materials and Applications
- Electronic and Structural Properties of Oxides
- Chalcogenide Semiconductor Thin Films
- Luminescence Properties of Advanced Materials
- Catalytic Processes in Materials Science
- Material Science and Thermodynamics
- Phase-change materials and chalcogenides
- Crystal Structures and Properties
- Advanced Condensed Matter Physics
- Glass properties and applications
- Advancements in Solid Oxide Fuel Cells
- Metallic Glasses and Amorphous Alloys
- Quantum Dots Synthesis And Properties
- Advanced battery technologies research
- Molecular Junctions and Nanostructures
- Optical properties and cooling technologies in crystalline materials
- Theoretical and Computational Physics
- Organic and Molecular Conductors Research
- Material Dynamics and Properties
- Electrocatalysts for Energy Conversion
Indian Institute of Technology Delhi
2023-2025
University of Oxford
2019
Sambalpur University
1990
Exciton fine structure splitting in semiconductors reflects the underlying symmetry of crystal and quantum confinement. Since latter factor strongly enhances exchange interaction, most work has focused on nanostructures. Here, we report first observation bright exciton a bulk semiconductor crystal, where impact confinement can be specifically excluded, giving access to intrinsic properties material. Detailed investigation photoluminescence reflection spectra methylammonium lead tribromide...
Transition metal tungstates (TMTs) possess a wolframite-like lattice structure and preferably form via an electrostatic interaction between divalent transition cation (MII) oxyanion of tungsten ([WO4]2–). A unit cell TMT is primarily composed two repeating units, [MO6]oh [WO6]oh, which are held together several M−μ2–O–W bridging links. The bond character (ionic or covalent) this determines the stability influences electronic bulk materials. Recently, TMTs have been successfully employed as...
Lead-free vacancy-ordered halide perovskites (VOHPs) are emerging as promising materials for environmentally friendly next-generation optoelectronic devices. However, a detailed atomistic understanding of charge carrier dynamics under ambient conditions ( 300 K) is lacking. Thus, attempts to refine the performance VOHPs through material selection remain challenging. Here, we combine non-adiabatic molecular dynamics, time-domain density functional theory, and an unsupervised machine learning...
Crafting rational heterojunctions with nanostructured materials is instrumental in fostering effective interfacial charge separation and transport for optoelectronics. Layered halide perovskites (LHPs) that form between organic spacer molecules inorganic metal layers exhibit tunable photophysics owing to their customizable band alignment. However, controlling photogenerated carrier dynamics by strategically designing layered perovskite remains largely unexplored. We combine a data-driven...
Transition metals are renowned for their effective catalytic properties. Incorporating transition into halide perovskite derivatives is a key strategy tuning the properties of perovskites to enhance photocatalytic performance. Understanding d-orbital occupancy and spin activity these in CO2 photoreduction process essential fully realizing potential materials. In this study, layered synthesized using cobalt (Co) copper (Cu) as metal components. We observed that Cu Co exhibit complementary...
Lead halide perovskites are widely recognized for their exceptional defect tolerance, setting the benchmark high-performance optoelectronic applications. Conversely, low-toxicity perovskite-inspired materials (PIMs) typically exhibit suboptimal performance, primarily due to intrinsic susceptibility defects. In this study, we address limitation by exploring effects of vacancies in PIMs through synthesis non-stoichiometric Cs3Bi2Br3I5.2 microcrystals (MCs) with a trigonal crystal structure,...
Dion-Jacobson phase multilayered halide perovskites (MLHPs) improve carrier transport and optoelectronic performance thanks to their shorter interlayer distance, long lifetimes, minimized nonradiative losses. However, limited atomistic insights into dynamic structure-property relationships hinder rational design efforts further boost performance. Here, we employ nonadiabatic molecular dynamics, time-domain density functional theory, unsupervised machine learning uncover the impact of...
The efficient harvesting of hot carriers (HCs) from high-energy photons can significantly enhance the optoelectronic performances. However, ultrafast HC cooling through intraband transitions poses a significant challenge for extraction using traditional semiconductor absorbers. stable and compressible vacancy-ordered halide perovskites with isolated octahedra exhibit discrete electronic states at conduction band edge, indicating possible slow electrons (HEs). Using state-of-the-art ab initio...
Fluorination of spacer cations compacts the layered halide perovskites, weakens electron–phonon interactions, and suppresses non-radiative charge carrier recombination processes.
Hybrid halide perovskites (HHPs), whose every branch generates intrusiveness, have been utilized in solar cells from a broader perspective. However, the inclusiveness of employing HHP as photocatalyst is its initial stage. This study mainly focuses on unexpected utilization of, so far, undesirable material vacancy-ordered MA2SnBr6 quantum dots synthesized MASnBr3 nanosheets. Here, confinement grounded large blue shift ultraviolet (UV) and photoluminescence (PL) spectra with Stokes 420 meV,...
Abstract Double perovskite have attracted substantial attention as prospective materials for applications in optoelectronics and photocatalysis. Significant efforts are devoted to modulating the properties of double perovskites improve their performance. One promising approach involves substituting silver (Ag) with copper (Cu), which offers favorable electronic characteristics. Despite theoretical predictions, experimental synthesis copper‐based has presented notable challenges. Here,...
The critical photophysical properties of lead-free halide double perovskites (HDPs) must be substantially improved for various applications. In this regard, strain engineering is a powerful tool enhancing optoelectronic performance with precise control. Here, we employ ab initio simulations to investigate the impact mild compressive and tensile strains on photophysics Cs2AgB'X6 (B' = Sb, Bi; X Cl, Br) perovskites. Depending pnictogen atoms, band gap edge positions HDPs can tuned significant...
Abstract A molecular dynamics approach is used for the dynamic structure simulation of Ni 80 P 20 glassy‐like system. Calculations are made considering rapid cooling from melt and effect glass transition temperature. Comparison with experimental data given a reasonable correspondence.
For small organic conjugated molecules the exciton binding energy can be calculated treating as conductor, and is given by a simple relation BE \approx e2/(4{\pi}{\epsilon}0{\epsilon}R), where {\epsilon} dielectric constant R equivalent radius of molecule. However, if molecule deviates from spherical shape, minor correction factor should added.