Numerical Calculation of Electronic Properties of Transition Metal-Doped mWS2 via DFT

In this work, we use the spin-polarized density functional theory (DFT) to study the atomic structures of transition metal-doped monolayer WS2 (mWS2). The structures of doped mWS2 are simulated via atomic relaxation which moves the ions according to the interactive force between electrons and the ions until converge condition is reached, where the Kohn-Sham equation is solved numerically. We do reveal not only simulation flow but also the accuracy examination for the explored mWS2. The estimated physical properties are further described and discussed.