Analysis of interlayer dependency of MoS2/g-C3N4 heterostructure as an anode material for sodium-ion batteries

In this present work, we explore the effectiveness of layered molybdenum disulfide (2H-MoS2) and graphitic carbon nitride (g-C3N4) heterostructure as anode for Sodium-Ion Batteries (SIBs) by using first principles analysis. To study the anode properties, we varied the interlayer distance between 2H-MoS2/g-C3N4 as 3 & Aring;, 6 & Aring;, 9 & Aring;,12 & Aring;, and 14 & Aring; between MoS2 as substrate and g-C3N4 as top layer. The fundamental properties, such as structural stability and electronic structure were analysed for the respective systems. The adsorption kinetics of Na ion on the g-C3N4 layer were analysed by performing molecular dynamics (MD) simulations to understand the adsorption mechanism better. Our results showed that the interlayer distance of 6 & Aring; with formation energy of -4.31 eV, the theoretical specific capacity value of 765.32 mAhg(-1), the average electrode potential is between 0.8 and 1.3 V and the adsorption energy of -2.16 eV is suitable for MoS2/g-C3N4 based anodes for Na ion batteries. [GRAPHICS]