DOS and DC Conductivity of Tungsten Diselenide Monolayer Using Large-Scale Tight Binding Time Propagation Method: Trotter-Suzuki Approximation

Sara, I Wayan Windu
Santoso, Iman

POSITRON
Vol. 16 No. 2 (2026): Vol. 16 No. 2 Edition (This issue was scheduled for publication on July 31, 20

We present the density of states (DOS) and dc conductivity calculation for Tungsten Diselenide (WSe2) monolayer using Trotter-Suzuki tight-binding time propagation method (TB-TPM) for the system size as large as  (4.194.304 atoms). Our study was carried out using TB Hamiltonian model that consists of three orbitals for each W atoms () and Se atom (), respectively. The model considers the first neighbour interactions and omits the spin-orbit coupling. From DOS calculation, we obtain the bandgap of 1.38 eV meanwhile, the dc conductivity calculation yields an asymmetric value between valence and conduction band indicating the difference in the mobility of the charge carriers in this system. Our results are close to the references that obtained from different calculation scheme, showing that TB-TPM with Trotter-Suzuki approach can be applied to study the electronic structure and transport properties of WSe2 monolayer in large system. The results of this study can serve as an initial framework for investigating low-concentration defects in WSe2 monolayer.