Correlating the three-dimensional atomic defects and electronic properties of two-dimensional transition metal dichalcogenides.

Autor: Tian X; Department of Physics & Astronomy and California NanoSystems Institute, University of California, Los Angeles, CA, USA., Kim DS; Department of Physics & Astronomy and California NanoSystems Institute, University of California, Los Angeles, CA, USA., Yang S; Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, USA.; Eyring Materials Center, Arizona State University, Tempe, AZ, USA., Ciccarino CJ; John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA.; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA, USA., Gong Y; Department of Materials Science and NanoEngineering, Rice University, Houston, TX, USA., Yang Y; Department of Physics & Astronomy and California NanoSystems Institute, University of California, Los Angeles, CA, USA.; Department of Physics, Korea Advanced Institute of Science and Technology, Daejeon, Korea., Yang Y; Department of Physics & Astronomy and California NanoSystems Institute, University of California, Los Angeles, CA, USA., Duschatko B; John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA., Yuan Y; Department of Physics & Astronomy and California NanoSystems Institute, University of California, Los Angeles, CA, USA., Ajayan PM; Department of Materials Science and NanoEngineering, Rice University, Houston, TX, USA., Idrobo JC; Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, USA., Narang P; John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA., Miao J; Department of Physics & Astronomy and California NanoSystems Institute, University of California, Los Angeles, CA, USA. miao@physics.ucla.edu.
Jazyk: angličtina
Zdroj: Nature materials [Nat Mater] 2020 Aug; Vol. 19 (8), pp. 867-873. Date of Electronic Publication: 2020 Mar 09.
DOI: 10.1038/s41563-020-0636-5
Abstrakt: The electronic, optical and chemical properties of two-dimensional transition metal dichalcogenides strongly depend on their three-dimensional atomic structure and crystal defects. Using Re-doped MoS 2 as a model system, here we present scanning atomic electron tomography as a method to determine three-dimensional atomic positions as well as positions of crystal defects such as dopants, vacancies and ripples with a precision down to 4 pm. We measure the three-dimensional bond distortion and local strain tensor induced by single dopants. By directly providing these experimental three-dimensional atomic coordinates to density functional theory, we obtain more accurate electronic band structures than derived from conventional density functional theory calculations that relies on relaxed three-dimensional atomic coordinates. We anticipate that scanning atomic electron tomography not only will be generally applicable to determine the three-dimensional atomic coordinates of two-dimensional materials, but also will enable ab initio calculations to better predict the physical, chemical and electronic properties of these materials.
Databáze: MEDLINE
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