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Bismuth Telluride Bandstructure

  1. Jan 24, 2015 #1
    Hello everyone

    I need to calculate with virtual nanolab the bandstructure of bismuth telluride. I want to obtein the follow resoult or obtain the bandstructure to calculate the band gap.


    The Band structure of Bi2Te3 is:
    Bi2Te3.png

    In virtual nanolab, with Hexagonal (and other) simmetry there aren't the F and U zone of brillouin...
    Are they called in another way?

    If nobody know virtual nanolab can say me how to obtain the bandstructure to visualize the bandgap?? Which brillouin zone i must plot? Has got the bismuthtelluride an hexagonal simmetry?


    Here the .cif file of Bismuth telluride:

    data_global
    _chemical_name_mineral 'Tellurobismuthite'
    loop_
    _publ_author_name
    'Atabaeva E Y'
    'Ickevich E S'
    'Mashkov S A'
    'Popova S V'
    'Vereshchagin L F'
    _journal_name_full 'Fizika Tverdogo Tela'
    _journal_volume 10
    _journal_year 1968
    _journal_page_first 62
    _journal_page_last 65
    _publ_section_title
    ;
    The polymorphism of bismuth telluride under high pressures and temperatures
    ;
    _database_code_amcsd 0012645
    _chemical_formula_sum 'Bi2 Te3'
    _cell_length_a 4.417
    _cell_length_b 4.417
    _cell_length_c 29.84
    _cell_angle_alpha 90
    _cell_angle_beta 90
    _cell_angle_gamma 120
    _cell_volume 504.178
    _exptl_crystal_density_diffrn 7.912
    _symmetry_space_group_name_H-M 'R 3 m'
    loop_
    _space_group_symop_operation_xyz
    'x,y,z'
    '2/3+x,1/3+y,1/3+z'
    '1/3+x,2/3+y,2/3+z'
    'x,x-y,z'
    '2/3+x,1/3+x-y,1/3+z'
    '1/3+x,2/3+x-y,2/3+z'
    '-y,-x,z'
    '2/3-y,1/3-x,1/3+z'
    '1/3-y,2/3-x,2/3+z'
    '-x+y,y,z'
    '2/3-x+y,1/3+y,1/3+z'
    '1/3-x+y,2/3+y,2/3+z'
    '-y,x-y,z'
    '2/3-y,1/3+x-y,1/3+z'
    '1/3-y,2/3+x-y,2/3+z'
    '-x+y,-x,z'
    '2/3-x+y,1/3-x,1/3+z'
    '1/3-x+y,2/3-x,2/3+z'
    loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    Bi1 0.00000 0.00000 0.18800
    Bi2 0.00000 0.00000 0.59800
    Te1 0.00000 0.00000 0.38900
    Te2 0.00000 0.00000 0.80000
    Te3 0.00000 0.00000 0.00000
     
  2. jcsd
  3. Jan 24, 2015 #2

    ZapperZ

    User Avatar
    Staff Emeritus
    Science Advisor
    Education Advisor
    2016 Award

    A few "etiquette" issues with your post:

    1. Do not do multiple posts (read the PF rules).

    2. When you are using data, results, or codes from other sources, you must provide adequate references references to them. This not only helps us to double check the sources, but it is also an ETHICAL thing to do. Otherwise, you are just "copying" stuff without giving credit to where you got this from. You need to learn how to do that anyway as you progress in your education, so might as well learn it now.

    3. What exactly do you know? In this case, it appears that you simply copied someone's code. Do you even know the coordination number for this Bi-Te compound? What technique are you using to calculate this band structure? DFT? You gave no indication if you know how to do these things.

    Zz.
     
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