Structural and Electronic Properties of Hybrid Organic Inorganic Perovskite [NH3-(CH2)4-NH3]MCl4 Compound with (M = Cu, Mn, Cd): Ab Initio Calculations
摘要
The electronic and optical properties of [NH3 – (CH2)4 – NH3]MX4 were investigated using Density Functional Theory (DFT) with the ABINIT code. The crystal data reported in the literature was used as a starting point. The structures of the composites can be divided into three components: mineral sheets, organic layers, and hydrogen bonds. The conformation of the alkylene-diammonium chains and the influence of Cu and Mn metals on the properties were analyzed. The results show that the substitution of Cu and Mn leads to changes in the electronic and optical properties, making them promising candidates for optoelectronic applications.