Document Type: Research Note
Department of Physics, Yasooj Branch, Islamic Azad University, Yasooj, Iran
Department of Physics, Tehran Payame-Noor University, Tehran, P.O. Box 19395-3697, Iran
In the presence of elastic planar strain distributions, electronic properties of molybdenum disulde (MoS2) monolayer are investigated within Density Functional Theory (DFT) calculations as implemented in SIESTA package. Three types of planar strain are considered with some dierent intensity values, and uniaxial strain along the armchair and zigzag directions as well as biaxial strain. We present a systematic study of the strained MoS2 monolayer by focusing on the calculation of Total Density Of State (TDOS), Partial Density Of State (PDOS), electron charge density, and electrostatic potential using post processing tools. In most cases, the states due to Mo atoms have dominant association in the TDOS close to the Fermi level of MoS2 monolayer under strain. As a consequence of the strain, S atom takes electron from Mo atom and becomes negatively charged. In addition, the tensile and compressive strains introduce the charge polarization in twoopposite directions per three types of strain for both sheets, which is in line with the experimental study. As another important result, the strain-induced charge polarization is proportional to the intensity value of strain.