Understanding the fast phase-change mechanism of tetrahedrally bonded Cu2GeTe3: Comprehensive analyses of electronic structure and transport phenomena

Keisuke Kobayashi, Jonathan M. Skelton, Yuta Saito, Satoshi Shindo, Masaaki Kobata, Paul Fons, Alexander V. Kolobov, Stephen Elliott, Daisuke Ando, Yuji Sutou

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Abstract

Cu2GeTe3 (CGT) phase-change material, a promising candidate for advanced fast nonvolatile random-access-memory devices, has a chalcopyritelike structure with sp3 bonding in the crystalline phase; thus, the phase-change (PC) mechanism is considered to be essentially different from that of the standard PC materials (e.g., Ge-Sb-Te) with threefold to sixfold p-like bonding. In order to reveal the PC mechanism of CGT, the electronic structure change due to PC has been investigated by laboratory hard x-ray photoelectron spectroscopy and combined first-principles density-functional theory molecular-dynamics simulations. The valence-band spectra, in both crystalline and amorphous phases, are well simulated by the calculations. An inherent tendency of Te 5s lone-pair formation and an enhanced participation of Cu 3d orbitals in the bonding are found to play dominant roles in the PC mechanism. The electrical conductivity of as-deposited films and its change during the PC process is investigated in connection with valence-band spectral changes near the Fermi level. The results are successfully analyzed, based on a model proposed by Davis and Mott for chalcogenide amorphous semiconductors. The results suggest that robustness of the defect-band states against thermal stress is a key to the practical application of this material for memory devices.

Original languageEnglish
Article number195105
JournalPhysical Review B
Volume97
Issue number19
Early online date3 May 2018
DOIs
Publication statusPublished - 15 May 2018

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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