TUAN HUNG NGUYENNugraha, Ahmad R.T.Ahmad R.T.NugrahaSaito, RiichiroRiichiroSaito2025-09-242025-09-242017https://www.scopus.com/inward/record.uri?eid=2-s2.0-85030175677&doi=10.1016%2Fj.carbon.2017.09.083&partnerID=40&md5=fb657918587d182efff3f76569da5178https://scholars.lib.ntu.edu.tw/handle/123456789/732332We propose three-dimensional carbon (3D-C) structures based on the Archimedean lattices (ALs) by combining sp2 bonding in the polygon edges and sp3 bonding in the polygon vertices. By first-principles calculations, four types of 3D-C ALs: (4,82), (3,122), (63), and (44) 3D-Cs are predicted to be stable both dynamically and mechanically among 11 possible ALs, in which the notations (p<inf>1</inf>,p<inf>2</inf>,…) are the indices of the AL structures. Depending on their indices, the 3D-C ALs show distinctive electronic properties: the (4,82) 3D-C is an indirect band-gap semiconductor, the (3,122) 3D-C is semimetal, while the (63) and (44) 3D-Cs are metals. Considering the structural deformation due to the changes in their electronic energy bands, we discuss the electromechanical properties of the 3D-C ALs as a function of charge doping. We find a semiconductor-to-metal and semimetallic-to-semiconductor transitions in the (4,82) and (3,122) 3D-Cs as a function of charge doping, respectively. Moreover, the (3,122) 3D-C exhibits a sp2-sp3 phase transformation at high charge doping, which leads to a huge 30% irreversible strain, while the reversible strain in the (4,82) 3D-C is up to 9%, and thus they are quite promising for electromechanical actuators.ActuatorsCalculationsCesiumElectromechanical DevicesElectronic PropertiesEnergy GapSemiconductor DopingElectromechanical PropertyElectronic EnergiesFirst-principles CalculationIndirect Band GapIrreversible StrainReversible StrainSemiconductor TransitionStructural DeformationElectromechanical Actuators[SDGs]SDG7journal article10.1016/j.carbon.2017.09.0832-s2.0-85030175677