Fundamental theoretical design of Na‐ion and K‐ion based double antiperovskite X ₆ SOA ₂ (X = Na, K; A = Cl, Br and I) halides: Potential candidate for energy storage and harvester

Abstract

Production of energy and its storage has become the main concern at the present time. Global environmental issues and the rising demand for a powering system of portable electronic devices as well as zero gaseous emission vehicles triggers research towards high energy and high voltage systems. Although Liion batteries have conquered the portable electronic market, yet its limited availability, high cost and safety issues have led to the search its alternatives. Na-ion and K-ion batteries may turn out to be a promising candidate for storage devices as they are cheaper and have higher energy density as compared to Li metals. We have proposed a fundamental theoretical design based on cubic double antiperovskite structure X 6 SOA 2 (X = Na, K; A = Cl, Br and I) by fullpotential augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code within the density functional theory (DFT). We have calculated structural, electronic, optical, elastic, and thermodynamic properties and may be concluded that these materials are mechanically, dynamically, and thermally stable and have profound characteristics in high UV energy range. As these double antiperovskites have been studied for the very first time, this study may unfold a new vista for more comprehensive experimental and theoretical investigations for the search for non-toxic, eco-friendly and cheaper energy storage devices.

Investigation of the sodium-ion transport mechanism and elastic properties of double anti-perovskite Na3S0.5O0.5I

“…1(b) with alternating Na 6 O octahedrons and Na 6 S octahedrons. The lattice parameter of Na 3 S 0.5 O 0.5 I is 4.92 Å, which is in agreement with the calculation by Rani et al49 In addition, we also calculated the electronic density of states (DOS) of Na 3 OI and Na 3 S 0.5 O 0.5 I, as shown in Fig.1(c) and (d). The band gaps of the two structures are 3.06 eV and 3.27 eV, respectively.…”

First-principles calculations of inherent properties of Rb based state-of-the-art half-Heusler compounds: promising materials for renewable energy applications

“…loss ( ) For materials, the dielectric function explains the interaction of photons with their electrons; hence for a small wave vector; it defines the material's linear response for incident EM radiation. Ehrenreich and Cohen's equation [54] specifies it as follows:…”

Recent progress and strategic perspectives of inorganic solid electrolytes: fundamentals, modifications, and applications in sodium metal batteries

“…With such a cation-anion inversion, the antiperovskite structure is intrinsically Na + -rich. Based on the selection of B and A anions, antiperovskite SEs can be categorized into (1) oxyhalide antiperovskites, (2) halide hydroxide antiperovskites, 684 (3) cluster-based antiperovskites, (4) sodium hydride antiperovskites, 685 or (5) double antiperovskites, [686][687][688] and the current research on Na + antiperovskite SEs mostly emphasizes on the oxyhalide-type and cluster-based-type. 689 Similar to the successful Li-ion precedents, the Na-ion antiperovskite SEs are expected to exhibit high ionic conductivity, wide electrochemical stability, good compatibility with Na metal, and facile structure manipulation.…”