Perspective of Clean Energy-saving by Semiconducting Quantum Dot Nanomaterials through Photoelectric and Density of States Analysis

Abstract

Abstract With the pressure for renewable energy resources and the enchantingly digitalized current lifestyle, the need for batteries will augment. Therefore, in this article, it has been evaluated the promising alternative alkali metals of sodium-ion and potassium-ion, batteries. The hypothesis of the hydrogen adsorption phenomenon was confirmed by density distributions of charge density differences (CDD), total density of state (TDOS), and electron localization function (ELF) for of Li[GeO–SiO], Na[GeO–SiO] or K[GeO–SiO] heterostructures that have revealed an efficient charge transfer owing to the internal electric field. Regardless of adsorption configurations of H2 molecules, the region of charge density variation is mainly concentrated between the H2 molecule and the layers of Li[GeO–SiO], Na[GeO–SiO] or K[GeO–SiO] heterostructures atoms. The maximum energy of TDOS for K[GeO–SiO] with several peaks around –0.35, –0.45, –0.6 and –0.75 a.u. with maximum density of state of ≈ 23 around –0.35 a.u. has been revealed. As the advantages of lithium, sodium or potassium over Si/Ge possess its higher electron and hole motion, allowing lithium, sodium or potassium instruments to operate at higher frequencies than Si/Ge instruments. K[GeO–SiO]–2H2 and Na[GeO–SiO]–2H2 heterostructures with band gap of 0.9230 and 0.8963 eV, respectively can be more efficient for hydrogen grabbing. The findings suggest that the proposed heterostructures offer appropriate band edge positions for saving energy in the batteries. Furthermore, the calculations have revealed that non-magnetic dopants can induce stable half-metallic ferromagnetic ground state in Li/Na/K. In particular, at the same levels of doping, the K/Na-doped [GeO–SiO] heterostructure framework exhibited the strongest H2 binding.