A first principle investigation of electronic, mechanical, optical and transport properties of A<sub>2</sub>AgAlI<sub>6</sub>(A = Rb, K, Na) for energy harvesting
Anwar ul Haq, Tasawer Shahzad Ahmad, Muhammad Amin, Abu Bakar, A. Afaq, Nimra Ehsan, Shahid M. Ramay, Abubaker A. Siddig
Abstract
Abstract The structural, elastic, and optoelectronic properties of cubic double halide perovskites A 2 AgAlI 6 (A = Na, K, Rb) were calculated using the full potential linearized augmented plane wave method. The structural stability of these materials was demonstrated using Goldsmith’s tolerance and modified tolerance. The optoelectronic properties were analyzed using the complex dielectric function and density of states. The potential application of this compound is indicated by the absorption and conduction of light in the visible spectrum. The direct bandgap values of 1.77 eV, 1.74 eV, and 1.64 eV for the compound A 2 AgAlI 6 (A = Rb, K, Na) suggest its usefulness in solar panels. The electrical and thermal conductivities, and Seebeck coefficient of A 2 AgAlI 6 (A = Rb, K, Na) were also determined.