DFT Study on the Enhancement of Isobaric Specific Heat of GaN and InN Nanosheets for Use as Nanofluids in Solar Energy Plants

Abstract

In this work, GaN and InN nanosheets with dodecylamine (DDA) as surfactant have been studied as nanofluids to be used in solar plants. The interactions between the sheets and the surfactants have been performed using density functional theory. The most favorable interaction site on the surface corresponds to the metallic atom of the sheet with the N atom of the surfactant. In this interaction, the pair of electrons of N from the surfactant with the metal atom of the sheet play a stabilizing role, which is corroborated by electron localization function (ELF), quantum theory of atoms in molecules (QTAIM), and density of states (DOS) analysis. The isobaric specific heat values for the most favorable interaction were obtained in the presence of water, ethylene glycol, and diphenyl oxide as solvents for the first time. The highest value corresponds to systems with diphenyl oxide, being the values obtained of 0.644 J/gK and 0.363 J/gK for GaN-DDA and InN-DDA systems, respectively. These results open the possibilities of using GaN-DDA and InN-DDA systems in solar energy applications.