Charge-induced actuation of two-dimensional (2d) niobium based transition-metal dichalcogenides: a first-principles study

• Main Author: Mah, Elton Song Zhe
• Format: Final Year Project / Dissertation / Thesis
• Published: 2022
• Subjects: QC Physics
• Online Access: http://eprints.utar.edu.my/4948/1/PH_1900237_FYP_report_%2D_MAH_SONG_ZHE_ELTON.pdf; http://eprints.utar.edu.my/4948/

Ever since the experimental realization of graphene, two-dimensional (2D) materials have been an attractive field of research and extensively studied. 2D materials have received excessive attention from the solid state and material science scientific communities due to their exceptional and interesting electronic and mechanical properties. In this project, first-principles calculations based on density-functional theory (DFT) are performed using the Quantum ESPRESSO package to investigate the charge-induced electromechanical properties of 2D transition metal dichalcogenides (TMDCs), namely Niobium Disulfide (NbS2) and Niobium Diselenide (NbSe2), alongside with XCrySDen to visualize the atomic structures. The calculations are carried out to analyze the actuation responses such as stress and strain generated by the 2D materials in the case of charge doping. These results provide an important insight into their excellent properties as electromechanical actuators, making them attractive candidates and useful for artificial muscle applications.