First-Principles investigation of the thermal properties of the XO (X = Be, Mg and Sr) nanosheet

Abstract

Abstract The electronic structures and thermal characteristics of hexagonal XO nanosheets (where X = Be, Mg, and Sr) are investigated using the density functional theory. The electronic structures, including band structure and partial density of states are investigated, and it is found that BeO is an insulator, whereas MgO and SrO are semiconductors, according to the energy gap range of these three nanosheets. Thermal properties including as entropy, enthalpy, free energy, and heat capacity for XO nanosheets are identified and investigated in this study. Due to differences in the electronegativity and bonding nature of XO nanosheets, the thermodynamic parameters change dramatically with a similar trend as function of temperature. Enthalpy and entropy increase with temperature whereas free energy falls, owing to a change in the binary oxide internal energy of the system and the electron density distribution. Thermal energy is absorbed by lattices at low temperatures, and they grow until the point at which all of the lattices are enhanced and the system starts to produce lattice unharmonicity of the linear dependence. Varied ranges for the XO nanosheets’ parameters can be advantageous for thermoelectric nanodevices.