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(Color online) (a) Hexagonal crystal structure of Bi2Se3 where a quintuple layer with Se1-Bi-Se2-Bi-Se1 sequence is presented by the red square. (b) Trigonal primitive cell of Bi2Se3.
Band structure for Bi2Se3 without (a) and with (b) SOI. The Fermi energy level is set at zero.
(Color online) Calculated phonon dispersion curves, phonon DOS, phonon free energy (), entropy (S), and specific heat at constant volume () for Bi2Se3 without and with SOI. Experimental results of phonon DOS from Ref. 15 and from Ref. 29 (hollow circles) are also presented.
(Color online) Calculated phonon dispersion curves and phonon DOS for Bi2Te3 without and with SOI. Experimental phonon DOS is taken from Ref. 15.
(Color online) Valence charge density of Bi2Se3 in the xz-plane without (a) and with SOI (b). Contour lines are drawn from 0.0 to 0.1 at 0.01 e/au3 intervals.
Optimized structural parameters and insulating band gap (E g) for Bi2Se3 without and with SOI. For comparison, experimental values are also listed.
Phonon frequencies at the point for Bi2Se3 and Bi2Te3 in unit of THz. For comparison, previous calculation results and experimental values are also listed.
Calculated charge and volumes according to Bader partitioning as well as the bond lengthes for Bi2Se3 without and with SOI.
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