Computational Study of Calcium and Magnesium Oxide for Enhanced Energy Conversion and Storage

Abstract

Energy demand for sustainable electrical power and energy for domestic and inductrial activities are on the rise. Silicon based solar cells, have reached theorically upper limit, not only expensive but requires significant energy for purification and processing thereby limiting the cost-effectiveness and scalability of silicon-based PVCs. In this study, computational study of Calcium and Magnesium Oxide for enhanced energy conversion and storage using first principle method was conducted. Impact of doping CaO and MgO on its structural, electronic, and optical properties were investigated. It showed that CaO has a wide band gap of 7.0-8.0 eV which decreases with doping. The 2p states valence (occupied) band, 4s conduction (occupied) band and density of state (DOS) peaks indicated regions where electronic states were more densely packed. It changes due to thermal agitation and transfer of electrons to the conduction band. The electron mobility and carrier transfer decreases. The study recommends TiO₂ nanotube MgO CaO matrix for optimed PV conversion and efficiency due to solar absorption in the UV range. It has potential for enhancing PV parameters to aid the fabrication of efficient solar energy technology and reducing the dependence on fossil fuels.