Truong, Quang DucQuang DucTruongTUAN HUNG NGUYENNakayasu, YutaYutaNakayasuNayuki, KeiichiroKeiichiroNayukiSasaki, YoshikazuYoshikazuSasakiMurukanahally Kempaiah, DevarajuDevarajuMurukanahally KempaiahYin, LichangLichangYinTomai, TakaakiTakaakiTomaiSaito, RiichiroRiichiroSaitoHonma, ItaruItaruHonma2025-09-242025-09-242018https://www.scopus.com/inward/record.uri?eid=2-s2.0-85054784692&doi=10.1039%2Fc8ra07205a&partnerID=40&md5=371957c6aa7bf7f0ef67f063bee23aa2https://scholars.lib.ntu.edu.tw/handle/123456789/732331Structural defects, including point defects, dislocation and planar defects, significantly affect the physical and chemical properties of low-dimensional materials, such as layered compounds. In particular, inversion domain boundary is an intrinsic defect surrounded by a 60° grain boundary, which significantly influences electronic transport properties. We study atomic structures of the inversion domain grain boundaries (IDBs) in layered transition metal dichalcogenides (MoSe<inf>2</inf> and MoS<inf>2</inf>) obtained by an exfoliation method, based on the aberration-corrected scanning transmission electron microscopy observation and density functional theory (DFT) calculation. The atomic-scale observation shows that the grain boundaries consist of two different types of 4-fold ring point shared and 8-fold ring edge shared chains. The results of DFT calculations indicate that the inversion domain grain boundary behaves as a metallic one-dimensional chain embedded in the semiconducting MoSe<inf>2</inf> matrix with the occurrence of a new state within the band gap.ChainsDensity Functional TheoryEnergy GapGrain BoundariesHigh Resolution Transmission Electron MicroscopyLayered SemiconductorsMolybdenum CompoundsPoint DefectsScanning Electron MicroscopySelenium CompoundsSemiconducting Selenium CompoundsTransition MetalsTransmission Electron MicroscopyAberration-corrected Scanning Transmission Electron MicroscopiesEdge-shared ChainElectronic Transport PropertiesInversion Domain BoundariesLayered Transition Metal DichalcogenidesLow-dimensional MaterialsOne-dimensional ChainsPhysical And Chemical PropertiesSulfur Compoundsjournal article10.1039/c8ra07205a2-s2.0-85054784692