相关论文: First Principles Insight into Antiperovskite c-Na3…

The development of reversible hydrogen storage materials has become crucial for enabling carbon-neutral energy systems. Based on this, the present work investigates the hydrogen storage on the sodium-decorated P-C$_3$N (Na@P-C$_3$N), a…

A theoretical investigation was conducted on Na-based fluoro-perovskites NaYF3 (Y = Sc, Ti) to examine their structural, optical, electronic, and mechanical characteristics for the first time. These cubic compounds exhibit structural…

The toxicity and stability issues of lead-based perovskites motivate the search for non-toxic, durable alternatives. This work examines lead-free $\mathrm{Mg_3ZBr_3}$ ($Z=\mathrm{As,Sb,Bi}$) halide perovskites as optoelectronic materials,…

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…

A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…

Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…

The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory…

Sodium niobate (NaNbO$_{3}$) is a perovskite oxide and a key component of emerging lead-free antiferroelectric capacitors for high-energy-density applications. However, its performance can be hindered by irreversible phase transitions and…

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…

Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…

A new superconductor (Na0.25K0.45)Ba3Bi4O12, having an A-site-ordered double perovskite structure, with a maximum Tc ~ 27 K has very recently been discovered through hydrothermal synthesis at 593 K. The structural, elastic, electronic, and…

We consider the Br vacancy in CsPbBr3 as a prototype for the impact of structural dynamics on defect energetics in halide perovskites (HaPs). Using first-principles molecular dynamics based on density functional theory, we find that the…

All-solid-state lithium batteries (ASSLB) have been regarded as the most promising candidate to achieve the next generation energy storage with high energy and high safety. However, some bottlenecks, including high interfacial resistance,…

Supercapacitors have recently gained popularity as possible energy storage systems due to their high cycling ability and increased power density. However, one of the major drawbacks of supercapacitors is that they have a low energy density,…

Advancement of solid state electrolytes (SSEs) for all solid state batteries typically focuses on modification of a parent structural framework for improved conductivity, \textit{e.g.} cation substitution for an immobile ion or varying the…

Structural stability, electronic structure and optical properties of CH3NH3BaI3 hybrid perovskite is examined both from theory as well as experiment. Solution-processed thin films of CH3NH3BaI3 exhibited a high band gap of approximately…

We have investigated the structural, mechanical, electronic and optical properties of Rb-based cubic perovskite RbBaX$_3$ (X = F, Cl, Br, I) under hydrostatic pressure, using first-principle density functional theory (DFT). All RbBaX$_3$…

A crucial ingredient in lithium (Li) and sodium (Na)-ion batteries (LIBs and NIBs) is the electrolytes. The use of Li-metal (Na-metal) as anode in liquid electrolyte LIBs (NIBs) is constrained by several issues including thermal runway and…

In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…

Electronic and stability properties of quasi-2D alkylammonium perovskites are investigated using density functional theory (DFT) calculations and validated experimentally on selected classes of compounds. Our analysis is focused on…