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

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.

Predicting ferromagnetism and thermoelectric characteristics in bulk spinels ZnCr2X4 (X = S, Se) using density functional theory

To have control over the properties of electronic devices with the help of the spin of electrons is considered an amalgamation field of innovative technology. The thermoelectric and fero-magnetic characteristics of bulk ZnCr2X4 (X = S, Se) spinels have been investigated by the BoltzTraP and Wien2k codes. The comparative analysis of the energies that emerged from nonmagnetic and ferromagnetic states shows that the lower energy state is the ferromagnetic state. The modified Becke–Johnson (mBJ) functional has been brought into use for the computation of the density of states (DOS) and precise band structures (BS), which authenticates the ferromagnetic semiconducting behavior. The calculation of exchange splitting energies, John-Teller energy, and crystal field energy explored the origin of ferromagnetism. The strong hybridization resulting in decomposition in Cr, the magnetic moment and creates the magnetic moments at the nonmagnetic sites. Consequently, the thermoelectric characteristic has been explored by the BoltzTraP code that reveals that the increasing temperature increases the power factor, the thermal conductivity, and the electrical conductivity whereas the Seebeck coefficient reduces with it. However, the compounds in our study prove to be suitable for being used in thermoelectric devices for alternative energy resources.