van Thanh, VuongVuongvan ThanhTUAN HUNG NGUYENvan Truong, DoDovan Truong2025-09-242025-09-242018https://www.scopus.com/inward/record.uri?eid=2-s2.0-85057262980&doi=10.1039%2Fc8ra08248k&partnerID=40&md5=47f4bb7723b299d040a003dbd3b526echttps://scholars.lib.ntu.edu.tw/handle/123456789/732330Using first-principle density functional calculations, we investigate electromechanical properties of two-dimensional MX<inf>2</inf> (M = Mo, W; X = S, Se, Te) monolayers with the 1H and 1T structures as a function of charge doping for both electron and hole doping. We find that by increasing the atomic number, Z<inf>X</inf>, of X atoms (Z<inf>S</inf> < Z<inf>Se</inf> < Z<inf>Te</inf>), the work density per cycle of the MX<inf>2</inf> monolayers are increased and decreased for the 1H and 1T structures, respectively. On the other hand, the work density per cycle of the WX<inf>2</inf> monolayers are higher than that of the MoX<inf>2</inf> monolayers for both the 1H and 1T structures. Therefore, WTe<inf>2</inf> and WS<inf>2</inf> monolayers for the 1H and 1T structures, respectively, have the best electromechanical performances in the MX<inf>2</inf> compounds. In addition, the MX<inf>2</inf> monolayers show a reversible strain up to 3%, which is higher than that of graphene (?1%). Our results provide an important insight into the electromechanical properties of the MX<inf>2</inf> monolayers, which are useful for artificial muscles applications.AtomsTellurium CompoundsTungsten CompoundsArtificial MuscleAtomic NumbersCharge DopingElectro-mechanical ActuationsElectromechanical PerformanceElectromechanical PropertyFirst PrinciplesReversible StrainMonolayersjournal article10.1039/c8ra08248k2-s2.0-85057262980