Iranian Journal of Materials Science and Engineering

en The synergistic effect of molybdenum dopant content and pressure on the optoelectronic and mechanical performance of CeO2: DFT+U study گروه شبیه سازی Materials Modeling and Simulation Research Paper Research Paper This contribution investigates the structural, opto-electronic, and mechanical properties of  cerium oxide (CeO2) and molybdenum-included cerium oxide (Ce1-xMoxO2) under hydrostatic pressures of  0, 25, 50, 75, and 100 GPa. The computed results were executed by the state of the art density functional theory (DFT+U). The generalized gradient approximation (GGA) supported by the PBE functional has been utilized.  Initially, the lattice dimensions of the cubic CeO2 phase accounts to 5.438 Å. The electronic characteristics have inspected by assessing the band gap of the pure CeO2 unit cell, which amounts to 3.134 eV. Incorporating Mo element into the host CeO2 lattice declines the band gap to 2.045 eV of Ce0.75Mo0.25O2. This value is more dropped when applying hydrostatic pressure till reaching 1.808 eV at 100 GPa. The projected density of states (PDOS) findings  reveal a hybridization between CeO2 and Mo with key contributions of Ce-<st1:metricconverter productid="4f" w:st="on">4f</st1:metricconverter>, O-2p, and Mo-3d states. Furthermore, the assessed negative formation energy magnitudes of Ce0.75Mo0.25O2 under zero and applied hydrostatic stress evidence the thermodynamic stability, proposing the possible experimental fabrication of such system. Absorption curves examinations reveal a blue shift for the inspected structures. Under applied pressures, an enhancement in the absorption spectra has been observed by shifting toward the ultraviolet (UV) wavelength region, indicating the potential applications in optoelectronic devices.   Charge distribution,Dielectric response,DFT+U,Anisotropy 0 0 http://ijmse.iust.ac.ir/browse.php?a_code=A-10-4748-6&slc_lang=en&sid=1 Karrar Hadi karrar.hadi2204@ihcoedu.uobaghdad.edu.iq 1800319475328460022157 1800319475328460022157 No Department of Physics, College of Education for Pure Science - Ibn Al-Haitham, University of Baghdad, Baghdad, Iraq Hussein Miran hussein.a.j@ihcoedu.uobaghdad.edu.iq 1800319475328460022158 1800319475328460022158 Yes Department of Physics, College of Education for Pure Science - Ibn Al-Haitham, University of Baghdad, Baghdad, Iraq