Electronic structure and Thermoelectric Properties of Hybrid Organic-Inorganic Perovskites [NH3-(CH2)3-COOH]2CdCl4

Abstract

In this work, we conducted the first principle calculation of electronic structure and transport properties of [NH3-(CH2)3-COOH]2CdCl4 (Acid-Cd). The generalized gradient approximation is used in structural optimization and electronic structure. The theoretical band gap value found is in good agreement with experimental. Electronic thermal conductivity, electrical conductivity, Seebeck coefficient (S) and figure of merit (ZT) have been calculated using semi-local Boltzmann theory to predict the thermoelectric characteristic of the studied materials.

Keywords

• hybrid organic inorganic
• band structure
• density of states
• gap energy
• electrical conductivity
• seebeck coefficient
• figure of merit