First principal investigation of Structural optical and thermoelectric properties of hybrid organic-inorganic perovskite $[N{H}_3-(C{H}_2{)}_4-N{H}_3]CdC{l}_4$ compound

Abstract

The structural, thermoelectric, and optical properties of $[N{H}_3-(C{H}_2{)}_4-N{H}_3]CdC{l}_4$ were studied using Density Functional Theory (DFT) within the ABINIT code. The GGA-PBE functional, plane wave pseudopotentials, a kinetic energy cutoff of $35Ha$, and an 11x8x8 Monkhorst-Pack $k$-point grid were employed. The material comprises inorganic $[CdC{l}_4{]}^{2-}$ sheets, organic $[N{H}_3-(C{H}_2{)}_4-N{H}_3{]}^{2+}$ layers, and $N-H-Cl$ hydrogen bonds, ensuring sublattice cohesion. Structural optimization used reference crystal data, enabling analysis of alkylene-diammonium chain conformation, intermolecular interactions, and crystal stability. The study highlights the role of $Cd$ in influencing optical and thermoelectric properties. Temperature-induced changes lead to a reduced band gap and enhanced optical absorption, indicating significant electronic structure modifications. These findings propose $[N{H}_3-(C{H}_2{)}_4-N{H}_3]CdC{l}_4$ as a promising candidate for optoelectronic applications, particularly after thermal cycling, due to its improved performance under varying conditions.

19 pages, 9 figures