TY - JOUR ID - 4148 TI - First-principles study of strain-induced charge polarization in a molybdenum disulfide monolayer JO - Scientia Iranica JA - SCI LA - en SN - 1026-3098 AU - Salami, N. AU - Shokri, A.A. AD - Department of Physics, Yasooj Branch, Islamic Azad University, Yasooj, Iran AD - Department of Physics, Tehran Payame-Noor University, Tehran, P.O. Box 19395-3697, Iran Y1 - 2017 PY - 2017 VL - 24 IS - 3 SP - 1724 EP - 1733 KW - Molybdenum disulfide KW - Charge polarization KW - Piezoelectric KW - Electrostatic potential DO - 10.24200/sci.2017.4148 N2 - In the presence of elastic planar strain distributions, electronic properties of molybdenum disul de (MoS2) monolayer are investigated within Density Functional Theory (DFT) calculations as implemented in SIESTA package. Three types of planar strain are considered with some di erent 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. UR - https://scientiairanica.sharif.edu/article_4148.html L1 - https://scientiairanica.sharif.edu/article_4148_54ca9b639eca5bde002b186b906bbbce.pdf ER -