相关论文: Vacancy-Ordered Double Perovskites Cs$_2$BI$_6$ (B…
Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to halide perovskites for various opto-electronic applications. Among these Cs$_{2}$TiBr$_{6}$ has been reported as a stable absorber…
Vacancy-ordered halide double perovskites Cs$_2BX_6$ have recently attracted significant attention due to their intrinsically ultralow lattice thermal conductivity ($\kappa_{\mathrm{L}}$), which is highly desirable for thermal insulation…
A$_{2}$BX$_{6}$ vacancy-ordered double perovskites (VODPs) have captured substantial research interest in the scientific community as they offer environmentally friendly and stable alternatives to lead halide perovskites. In this study, we…
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…
In the search for stable lead (Pb) free perovskites, Vacancy ordered double perovskite (VODP), A$_2$BX$_6$ has emerged as a promising class of materials for solar harvesting owing to their nontoxicity, better stability, and unique…
The lead-free halide double perovskite class of materials offers a promising venue for resolving issues related to toxicity of Pb and long-term stability of the lead-containing halide perovskites. We present a first-principles study of the…
Lead-free halide double perovskites provide a promising solution for the long-standing issues of lead-containing halide perovskites, i.e., the toxicity of Pb and the low stability under ambient conditions and high-intensity illumination.…
Defective chalcopyrites have recently emerged as promising thermoelectric materials because their ordered intrinsic vacancies can profoundly reshape both lattice dynamics and electronic structure. Here, we present a comprehensive…
The discovery of lead free all-inorganic alloyed double perovskites have revolutionized photovoltaic research, showing promising light emitting efficiency and its tunability. However, detailed studies regarding optical, exciton, polaron and…
We investigate the structural, mechanical, and thermoelectric properties of lead-free double halide perovskites Cs2TeX6 (X = Cl, Br, I) using first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 band gap is…
Lead-free perovskite materials have emerged as key players in optoelectronics, showcasing exceptional optical and electronic properties, alongside being environmentally friendly and non-toxic elements. Recently, among studied perovskite…
This paper presents the phase stability, opto-electronic and thermo-electric behavior of X2AuYZ6 (X = Cs, Rb; Z = Cl/Br/I) double perovskite halides by using the DFT method. The compounds belong to the cubic arrangement and are verified by…
Lead-free double perovskite halides are emerging optoelectronic materials that are alternatives to lead-based perovskite halides. Recently, single-crystalline double perovskite halides were synthesized, and their intriguing functional…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
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…
Lead-free halide double perovskites A$_{2}$M(I)M(III)X$_{6}$ have garnered significant attention in the past decade as promising alternatives to CsPbX$_{3}$ perovskites, addressing concerns related to lead toxicity and material instability.…
The vacancy-ordered double perovskites (VODP) are emerging materials for the renewable energy because of their extraordinary stability. In the present work, we have addressed the structural, electronic and optical properties of the…
We have explored electronic and thermoelectric properties of bismuth-based double-perovskite halides Cs2BiAgX6 by using first principles calculations. The calculated indirect bandgaps 2.85 eV and 1.99 eV for Cs2BiAgCl6 and Cs2BiAgBr6,…
We have performed a comprehensive, first-principles high-throughput study of the magnetic properties of halide double perovskites, $Cs_2BB^\prime Cl_6$, with magnetic ions occupying one or both B and B$^\prime$ sites. Our findings indicate…
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…