Emerging Study on Lead‐Free Hybrid Double Perovskite (CH₃NH₃)₂AgInBr₆: Potential Material for Energy Conversion between Heat and Electricity

Abstract

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.

Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr3−xIx (x = 0 to 3): Applicable in Renewable Energy Devices

“…33 We used the total energy the same as a function of volume E(V) for several primitive cells in conventional TD calculations to determine the TD properties for varying temperature and pressure ranges. 34,35 Employing the quasi-harmonic model, the TD characteristics of the studied compounds were computed within the temperature range from 0 to 1000 K, and the effects of pressure were looked at from 0 to 10 GPa. The variance of bulk modulus amid temperature and pressure is shown in Figs.…”

A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications

“…[1][2][3] In the literature, a large number of double perovskites have been explored for solar cells, energy storage, and transport applications. [4][5][6][7] One example of this class of materials is CH 3 NH 3 PbI 3 . Although lead-based perovskites have recently shown their potential for optoelectronic applications including optoelectronic detectors and light-emitting diodes and good promise for photovoltaics, lead-based toxicity of these materials has restricted their applications.…”

“…Owing to their excellent potential for solar cell applications halide perovskite materials have made them transformative materials in the field of photovoltaics 1–3 . In the literature, a large number of double perovskites have been explored for solar cells, energy storage, and transport applications 4–7 . One example of this class of materials is CH 3 NH 3 PbI 3 .…”

The optoelectronic application of CsSnI3 upon substitution with Pb: A DFT approach

“…These characteristics and their own high energy conversion efficiency encourage industrialists to use these compounds in photovoltaic devices. The fundamental physical properties of the double perovskite compounds were investigated by modifying the chemical composition [10, 11]. These compounds are confirmed to be ductile and show thermal stability at different temperatures and pressures.…”