Li adsorption and diffusion on the surfaces of molybdenum dichalcogenides MoX (X = S, Se, Te) monolayers for lithium-ion batteries application: a DFT study.

Context: We study some of the most high performance electrode materials for lithium-ion batteries. These comprise molybdenum dichalcogenide MoX (molybdenum disulfide MoS, molybdenum diselenide MoSe, molybdenum ditelluride MoTe). The stability is studied by calculating cohesive energy and formation energy.

Study of mechanical, optical, and thermoelectric characteristics of Ba XMoO (X = Zn, Cd) double perovskite for energy harvesting.

The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba XMoO (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability.