Abstract
Domain walls in correlated charge density wave compounds such as 1T-TaS2 can have distinct localized states which govern physical properties and functionalities of emerging quantum phases. However, detailed atomic and electronic structures of domain walls have largely been elusive. We identify using scanning tunneling microscope and density functional theory calculations the atomic and electronic structures for a plethora of discommensuration domain walls in 1T-TaS2 quenched metastably with nanoscale domain wall networks. The domain walls exhibit various in-gap states within the Mott gap but metallic states appear in only particular types of domain walls. A systematic understanding of the domain-wall electronic property requests not only the electron counting but also including various intertwined interactions such as structural relaxation, electron correlation, and charge transfer. This work guides the domain wall engineering of the functionality in correlated van der Waals materials.
Highlights
Metal-insulator transitions and the emergence of superconductivity and other exotic quantum phases from strongly interacting electronic systems are central issues in condensed matter physics and important for device applications
Compounds and their monolayer versions with strong interactions are under the focus of huge research activity because of rich quantum phases emerging from the commensurate CDW (CCDW)
Suppressing the CCDW order in these materials by heat, pressure, doping, ultrafast optical, and electrical pulses leads to various quasi-metallic metastable phases which consist of CCDW domains and discommensuration domain walls (DWs)[6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28]
Summary
Metal-insulator transitions and the emergence of superconductivity and other exotic quantum phases from strongly interacting electronic systems are central issues in condensed matter physics and important for device applications. Pinffi1ffiffi31ffiffi Ts-uTpaSe2rchealls35a, unit of the David-star (DS) cluster with which features one unpaired electron a in the central Ta atom This electron has been known to fall into a spin-frustrated Mott-insulator state by the onsite Coulomb repulsion[4]. A theoretical model was suggested[29,43] to connect it to the emerging superconductivity from this phase under pressure and doping[26] This series of recent research revealed the various electronic properties and huge structural degrees of freedom within DWs of 1T-TaS2 CDW phases. A systematic understanding of the structural and electronic variety of DWs is obtained through extensive DFT calculations, which unravel the diverse interactions involved such as structural relaxations, electron correlation effect, and charge transfer from neighboring domains
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