Efficient Band Structure Calculation for Transitional-Metal Dichalcogenides Using the Semiempirical Pseudopotential Method

Abstract

The Semiempirical Pseudopotential Method (SEPM) has emerged as a valuable tool for accurately determining band structures, especially in the realm of low-dimensional materials. SEPM operates by utilizing atomic pseudopotentials, which are derived from DFT calculations. SEPM calculations offer a unique advantage compared to DFT as they eliminate the requirement for iterative self-consistent solutions in solving the Schr\"odinger equation, leading to a substantial reduction in computational complexity. The incorporation of both non-local and local Semiempirical Pseudopotentials in our current approach yields band structures and wavefunctions with enhanced precision compared to traditional empirical methods. When applied to monolayer TMDCs, adjusting the parameters to align with pertinent values obtained from DFT computations enables us to faithfully replicate the band structure, opening avenues for investigating the optoelectronic properties of TMDCs and exploring their potential applications in nanodevices.