TUAN HUNG NGUYENNugraha, Ahmad R.T.Ahmad R.T.NugrahaSaito, RiichiroRiichiroSaito2025-09-242025-09-242018https://www.scopus.com/inward/record.uri?eid=2-s2.0-85041449338&doi=10.1088%2F1361-6463%2Faaa68f&partnerID=40&md5=ba2ce8fa126e292f3602cb6d69194faehttps://scholars.lib.ntu.edu.tw/handle/123456789/732329We investigate the electromechanical properties of two-dimensional MoS<inf>2</inf> monolayers with 1H, 1T, and 1T′ structures as a function of charge doping by using density functional theory. We find isotropic elastic moduli in the 1H and 1T structures, while the 1T′ structure exhibits an anisotropic elastic modulus. Moreover, the 1T structure is shown to have a negative Poisson's ratio, while Poisson's ratios of the 1H and 1T′ are positive. By charge doping, the monolayer MoS<inf>2</inf> shows a reversible strain and work density per cycle ranging from -0.68% to 2.67% and from 4.4 to 36.9 MJ m-3, respectively, making them suitable for applications in electromechanical actuators. We also examine the stress generated in the MoS<inf>2</inf> monolayers and we find that 1T and 1T′ MoS<inf>2</inf> monolayers have relatively better performance than 1H MoS<inf>2</inf> monolayer. We argue that such excellent electromechanical performance originate from the electrical conductivity of the metallic 1T and semimetallic 1T′ structures and also from their high Young's modulus of about 150-200 GPa.Density Functional TheoryElectromechanical ActuatorsNegative Poisson's RatioTwo-dimensional Mos2ActuatorsDensity Functional TheoryElastic ModuliElectromechanical ActuatorsElectromechanical DevicesMolybdenum CompoundsMonolayersPoisson RatioAnisotropic ElasticCharge DopingElectrical ConductivityElectromechanical PerformanceElectromechanical PropertyNegative Poisson's RatiosReversible StrainSulfur Compoundsjournal article10.1088/1361-6463/aaa68f2-s2.0-85041449338