DFT analysis of the physical properties of direct band gap semiconducting double perovskites A <sub>2</sub> BIrCl <sub>6</sub> (A = Cs, Rb; B = Na, K) for solar cells and optoelectronic applications
Md. Tarekuzzaman, Nazmul Shahadath, Mufrat Montasir, Omar Alsalmi, M.H. Mia, Hmoud Al-Dmour, Md. Rasheduzzaman, Md. Zahid Hasan
Abstract
First-principles calculations demonstrate that A 2 BIrCl 6 (A = Cs, Rb; B = Na, K) double perovskites possess direct band gaps, favorable charge density distribution, and excellent visible-light absorption, highlighting their potential for use in solar and optoelectronic applications.
Topics & Concepts
Band gapOptoelectronicsMaterials scienceAbsorption (acoustics)Direct and indirect band gapsDensity functional theoryChemistryComputational chemistryComposite materialPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallographyChalcogenide Semiconductor Thin Films