DFT investigations of structural, electronic, magnetic, and optical properties of CeO2-X (X=Mo/Cr) and Mo-Cr co-doped CeO2 for optoelectronic applications

Abstract

Current research elucidate investigations on calculating the structural, electronic, magnetic, and optical properties of Mo/Cr doped CeO2 and Mo-Cr co-doped CeO2 using the Wien2k code. The exchange-correlation functional is approximated using the PBE-GGA approximation. Spin-polarized DOS present the magnetic character of proposed materials. A higher magnetic moment (3.749 μB) is noticed for Mo-Cr@CeO2 while lower magnetic moment (2.247 μB) is observed for Mo@CeO2 material. The Ce 4f-, O 2p-, Mo 3d-, and Cr 3d-states appreciably tune electronic properties. Absorption spectra of Mo@CeO2 and Mo-Cr@CeO2 materials exhibit blueshift, while Cr@CeO2 material shows redshift. Curie temperature indicates spintronic applications of these materials. Enhanced conductivity, improved dielectric response, and decreased reflectivity of proposed materials in the UV region implicate their uses in high-frequency UV optoelectronics, photovoltaics, spintronics, photonics and capacitive devices.