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.
Minimal cost, huge area, high throughput, high performance of photovoltaic panels, prolonged lifespan, and less toxicity are vital aspects when transitioning photovoltaic technology from lab‐scale production to industrial implementations. A new class of materials typically known as hybrid halide double perovskites (HHDPs) has emerged as a possible alternative for the replacement of toxic lead in crystal lattice for realizing lead‐free, stable, and high‐performance perovskite solar cells (PSCs). An ab initio analysis of (MA)2AgInBr6 HHDP via the WIEN2K code is conducted. It is found that this material has a direct bandgap of 3.85 eV having excellent optical properties in the UV region. The calculated thermodynamic parameters confirm its thermal stability at different temperatures and pressure. Its figure of merit is more than unity at room temperature as well as higher temperature ranges, so this material will be useful in thermoelectric (TE) devices as a TE material.
In the present work, we have studied structural, electronic, optical and thermoelectric properties of Rb based state-of-the-art materials RbYZ (Y=Be, Mg, Ca, Sr and Ba; Z=P, As, Sb and Bi) having 8 valence electron count (VEC) using density functional theory followed by solution of Boltzmann transport equation with constant relaxation time approximation. The exchange and correlation potential are described by the GGA of Wu and Cohen (GGA-WC); the Becke-Johnson approach modified by Tran and Blaha (TB-mBJ) has been used to model the exchange-correlation potential. The bandgap of these materials lies in the range of 0.201 eV-2.591 eV. The various optical parameters are comparable with the state-of-the-art photovoltaic materials. Thermoelectric properties have been computed at 300 K, 600 K and 900 K. At these temperatures lattice thermal conductivity have been computed using Slack's model. This detailed study shows that these compounds are promising for renewable energy applications.
We have examined structural, electronic, optical and thermoelectric properties of α phase of half–Heusler materials LiZnX (X = N, P & As) using first-principles calculation based on density functional theory followed by semi-classical Boltzmann theory using linearized augmented plane wave (LAPW) technique employing hybrid functionals. The band gap of LiZnX (X = N, P & As) is 1.91 eV, 2.04 eV and 1.51 eV correspondingly; which is in best agreement with available theoretical and experimental statistics. The optical parameters for example, dielectric constant, refractive index, optical conductivity, reflectivity and absorption parameter have been computed. We have also computed transport properties for example, Seebeck coefficient, thermal conductivity, electrical conductivity, power factor (P.F.) and figure of merit (ZT) at three distinct temperatures 300 K, 550 K and 800 K. A detailed comparison between calculated results and earlier available data shows that these compounds are potential photovoltaic in the visible and near-infrared regions; while they block the harmful ultraviolet radiation and hence may be successfully used for optoelectronic devices and as a shield for UV radiation. Also, these compounds have been detected as potential candidates for thermoelectric applications.
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