• DocumentCode
    2710501
  • Title

    First-principles study of atomic and electronic structures of amorphous HgTe

  • Author

    Zhao, H.X. ; Chen, X.S. ; Dong, R.B. ; Shu, H.B. ; Lu, W.

  • Author_Institution
    Nat. Lab. for Infrared Phys., Chinese Acad. of Sci., Shanghai, China
  • fYear
    2010
  • fDate
    5-10 Sept. 2010
  • Firstpage
    1
  • Lastpage
    2
  • Abstract
    The atomic and electronic structures of amorphous-HgTe have been studied. We created a 128-atom and a 256-atom model structures from the first principle relaxation. The electronic properties are analyzed with electronic density of states. The geometry structures are discussed by RDF. It is shown that the density-functional methods in the generalized gradient approximation predict a band gap of 0.4-0.45 eV for amorphous HgTe, contrary to the negative band gap for crystalline HgTe.
  • Keywords
    ab initio calculations; amorphous semiconductors; atomic structure; density functional theory; energy gap; mercury compounds; narrow band gap semiconductors; Hg1-xCdxTe; RDF; atomic structures; band gap; density-functional methods; electronic structures; first principle calculation; first principle relaxation; gradient approximation; model structures; Approximation methods; Atomic measurements; Book reviews; Distribution functions; Mercury (metals); Photonic band gap; Resource description framework;
  • fLanguage
    English
  • Publisher
    ieee
  • Conference_Titel
    Infrared Millimeter and Terahertz Waves (IRMMW-THz), 2010 35th International Conference on
  • Conference_Location
    Rome
  • Print_ISBN
    978-1-4244-6655-9
  • Type

    conf

  • DOI
    10.1109/ICIMW.2010.5612461
  • Filename
    5612461
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=2710501