Research

We have developed a semi-empirical pseudopotential (SEPM) method for efficiently calculating the electronic structures of graphene, armchair graphene nanoribbons (aGNRs), and monolayer transition metal dichalcogenides (TMDCs). Our approach combines the use of two-dimensional plane waves with B-spline functions along the perpendicular direction as basis functions. The SEPM method incorporates both local and non-local terms, which are parameterized to accurately reproduce relevant quantities obtained from density-functional theory (DFT) calculations. This is possible thanks also to our collaborator Prof. Chung-Yuan Ren (NKNU)

Here are some materials that we currently employed our method on:

Electronic Structure of Graphene

Band Structure of armchair Graphene Nanoribbions(aGNRs)

Electronic Structure of monolayer TMDCs

Future extension of models

Our First goal is to use planar-basis Density Functional Theory (DFT) calculations and utilize Semi-Empirical Pair-Potentials (SEPM) to accurately model the van der Waals (vdW) interactions within the bilayers of graphene and TMDCs. The formation of moiré superlattices arises from the lattice mismatch between the stacked layers of TMDCs, leading to periodic variations in the electronic potential. By efficiently calculating the vdW-induced moiré superlattice potential through SPEM pair-potentials, we can gain valuable insights into the band-edge profiles at different twist angles and explore the intriguing electronic phenomena in these systems.