First principles calculations of double perovskite RbX2Y3O10 (X = Ca, Ba: Y[dbnd]Cd, Ta) materials for photocatalytic applications

Abstract

Production of oxygen and hydrogen energy through suited photocatalysts by water splitting is the main issue in the modern age. In this regard, the double perovskite Dion-Jacobson materials RbX2Y3O10 (X = Ca, Ba: YCd, Ta) for photocatalytic activity are investigated by using the CASTEP package. The plane-wave (PW) pseudo-potential in the context of the generalized gradient approximation (GGA)-Perdew Burke Ernzerhof (PBE) and local density approximation (LDA) exchange-correlation functional technique is used to investigate the compounds. According to the results, compounds have a tetragonal (a = b≠c) structure with space group 123 (p4/mmm). Compounds Mullikan bond populations were estimated in order to comprehend the bonding characteristics that found a mixed ionic and covalent bonding. According to electronic characteristics, RbBa2Ta3O10, RbBa2Cd3O10, and RbCa2Cd3O10 have semiconductor behavior with indirect bandgap of 2.11 eV, 2.27 eV, and 1.51 eV, respectively, and respond under visible region light. DOS and PDOS are studied to inspect the distinct atom's contribution to electronic band structure. The compounds are mechanically brittle (1.55, 1.39), ductile (1.97), and stable in their natural form, according to elastic constant values. The optical characteristics simulation indicates that compounds have the potential to decompose or oxidize organic contaminants. According to the results, these compounds are suitable for the water-splitting photocatalytic process to produce oxygen and hydrogen.