First‐Principles Investigation of the Thermoelectric Behavior of the Orthorhombic Cadmium Stannate (Cd 2 SnO 4 )

ABSTRACT Cadmium stannate (Cd 2 SnO 4 ) exhibits both transparency and electrical conductivity, making it useful for applications where visible light needs to pass through the material while maintaining an electrical connection, such as in the manufacture of thin–film transistors for application in liquid crystal displays and other electronic devices. Most of the properties of Cd 2 SnO 4 have been investigated and are well documented. However, its thermoelectric properties have not been explored. The present study investigates its thermometric properties for the first time using density functional theory within the generalized gradient approximation, both without (GGA) and with the Hubbard correction (GGA+U). Quantum Espresso and BoltzTrap2 codes are utilized. The Perdew–Burke–Ernzerhof functional for solids exchange‐correlation functionals with ultrasoft pseudopotentials are involved in the calculations. The outcome showed that Cd 2 SnO 4 possesses desirable thermoelectric properties, of which some are better than those of the common thermoelectric materials. The Seebeck coefficient exhibited both positive and negative values, whereas the Hall coefficient verified its n‐type conductivity. The use of GGA+U resulted in higher values of the thermoelectric properties. Cd 2 SnO 4 can therefore be tried in the thermoelectric applications such as in magnetic sensors and magnetic memory storage due to its good thermoelectric properties. However, an experimental validation of the calculated thermoelectric properties is still required.