First principles investigation of elastic, electronic and thermoelectric properties of lead-free Cs–X–I (X = Pb, Gd, Nd, Y) perovskites

• DOI: 10.1088/2399-6528/ad8da8
• Publication Date: 2024-10-31T22:57:20Z
• Authors: Adel Bandar Alruqi; Nicholas O Ongwen
• Keywords: Lead (geology)

Abstract Perovskites have become the center of recent research for their possible application in perovskite solar cells, owing to desirable optical and electronic properties, flexibility, tunability, low–cost fabrication. Most perovskites are however made lead, which is a highly poisonous element. It therefore necessary seek alternative this that less toxic. This study investigated elastic, electronic, thermoelectric properties Cs–X–I (X = Pb, Gd, Nd, Y) as replacements leaded CsPbI3 due toxic nature. The density functional theory was utilized computations, with quantum espresso BoltzTrap packages. results showed all materials were structurally stable. computed mechanical also other had better elastic constants compared those CsPbI3. observed exhibit lowest band gap, unlike others. Moreover, possessed higher constants, electrical conductivities, thermal needed cells. However, an experimental treatment needs be done on studied structures order confirm obtained work.