Algorithm on the absolute formation energy of edges in transition metal dichalcogenides

Equilibrium shapes are the keys to fully understand the growth dynamics of quasi 2D structures, such as transition metal dichalcogenides. However, the intrinsic complexity of the quasi 2D nature near the edge makes it challenging to formulate successful algorithm with good accuracies. As a result, the theoretical investigations on the growth thermodynamics and kinetics are limited. To solve the fundamental problem, we proposed a new calculation scheme to calculate the formation energy of edges in monolayer MoS₂. With the help of electron counting model, we found the proper passivation scheme of pseudo hydrogen on the edge of ribbons and wedges and obtained semiconducting nature with excellent accuracies.