Theoretical investigations of structural, electronic, magnetic, and optical properties of group V (X = V, Nb, Ta) added CeO2-X materials for optoelectronic applications

• Published in: Journal of molecular modeling 2024-05, Vol.30 (5), p.159-159, Article 159
• Main Authors: Taj, Imran, Khan, M. Junaid Iqbal, Batool, Hafiza Saima, Ahmad, Javed, Yousaf, Masood, Usmani, Nauman, Rasheed, Asif
• Format: Article
• Language: English
• Subjects: absorption; Absorption spectra; Blue shift; ceric oxide; Cerium oxides; Characterization and Evaluation of Materials; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density of states; energy; Energy gap; Energy harvesting; Energy sources; Magnetic properties; magnetism; Mathematical analysis; Molecular Medicine; Natural resources; Niobium; Optical properties; Optoelectronics; Original Paper; photocatalysis; photons; Physical properties; Spintronics; Tantalum; Theoretical and Computational Chemistry; Thermal stability; vanadium
• ISSN: 1610-2940; 0948-5023
• DOI: 10.1007/s00894-024-05958-5

Context Depletion of natural resources, responsible for energy production, is a serious concern for researchers to develop alternate energy resources or materials. Scientists have proposed various energy materials which are based on semiconductors and their underlying physics. Cerium oxide (CeO 2 ) is a versatile energy material which receives much attention owing to excellent photocatalytic, photonic, thermal stability, and optoelectronic applications. Even though CeO 2 exhibited remarkable physical properties, but yet, they can be enhanced upon suitable doping. Focus on current research is to dope group V elements into CeO 2 in order to enhance its electronic and optical response. The density of states (DOS) and band gaps of proposed materials are calculated, and significant improvement is noted after applying TB-mbj method. Optical absorption spectra of V/Nb/Ta-doped CeO 2 show blueshift and decrease in reflectivity along with the presence of magnetism illustrate potential uses of these materials in future UV optoelectronics, spintronics, sensing, and energy harvesting devices. Methods This research is based on computational work carried using Wien2k code where PBE-GGA approximation is used to approximate exchange and correlation potentials. Supercells of vanadium/niobium/tantalum-doped CeO 2 are constructed, and spin-polarized density of states (DOS) along with optical constant are calculated. TB-mbj method is used to bring improvements in DOS and band gaps of proposed materials. Iterations are conducted using convergence criterion, and non-relativistic calculations are performed.