CONTEXT: We study some of the most high performance electrode materials for lithium-ion batteries. These comprise molybdenum dichalcogenide MoX2 (molybdenum disulfide MoS2, molybdenum diselenide MoSe2, molybdenum ditelluride MoTe2). The stability is studied by calculating cohesive energy and formation energy. Structural, electronic, and electrical properties are well defined, and these structures show a direct gap. Lithium adsorption at different sites, theoretical storage capacity, and lithium diffusion path are determined. Our study findings suggest that the adsorption of Li on the preferred site on the surface of the MoX2 monolayer maintains its semiconductor behavior. Comparing the activation energy barrier of these structures with other monolayers such as graphene or silicene, we found that MoX2 shows low lithium diffusion energy and good storage capacity, which indicates that the MoX2 is well suited as an anode material for lithium-ion batteries. Our research can offer new ideas for experimental and theoretical design and new anode materials for lithium-ion batteries (LIB). METHODS: The studies were performed with Quantum ESPRESSO package based on density functional theory (DFT), plane waves, and pseudopotentials (PWSCF) to calculate the physical properties of MoX2 (X = S, Se, Te), lithium adsorption, and diffusion on their surfaces and the storage capacity of these structures. The BoltzTraP code is used to calculate thermoelectric properties.
The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba2 XMoO6 (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability. The nature of Ba2 ZnMoO6 is brittle and Ba2 CdMoO6 is ductile with large values of Debye temperature covalent bonding. The electronic band structures exhibit band gaps of 2.81 and 2.98 eV, which increase their importance for optoelectronic applications. The absorption of light energy, optical loss, refractive index, polarization of light energy are addressed in the energy range zero to 14 eV. Furthermore, thermoelectric characteristics are computed against chemical potentials at 300, 600, and 900 K. The chemical potential decides the p-type nature, with holes as majority carriers. The increasing temperature increases the power factor and figure of merit. Therefore, the optoelectronic and thermoelectric characteristics reveals the importance of studied DPs for energy applications.
