Study of optical, thermoelectric and mechanical properties of cerium based perovskites CePO3 (P = be, Ca, Mg)

Abstract

The electronic, optical, thermoelectric, and mechanical characteristics of CePO3 (P=Be, Mg and Ca) perovskites have been investigated by employing density functional theory. The volume versus energy optimized graphs show minimum ground states energy. The studied perovskites have a cubic structure with a space group (221_Pm3‾m). The band structures of CePO3 (P = Be, Mg, Ca) show the semiconductor nature. The narrow band gaps 0.76/0.61/0.1 eV for CeBeO3/CeMgO3/CeCaO3 make them promising for infrared light operating devices. The optical properties of CePO3 (P = Be, Mg and Ca) are analyzed by dielectric constants, refraction, optical conductivity, energy loss, refractive index and reflectivity. The thermoelectric characteristics are investigated by Boltztrap code. Finally, the mechanical characteristics are clarified by elastic constants (C11, C12, C44) and elastic moduli. The Possion and Pugh ratios are addressed ductile nature of studied materials. The comprehensive analysis of studied materials may be helpful for experimental researchers for the fabrication of optoelectronic and thermoelectric devices.