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Phonon Structure and Electron-phonon Interaction in Bi4Se3 Film: First-principles Study
LIU Xia, DU Xiao, ZHANG Junjie, HUANG Guiqin
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2016, 33 (4): 483-489.  
Abstract637)   HTML2)    PDF (2478KB)(1424)      
Based on density functional perturbation theory, phonon properties and electron-phonon interaction in Bi4Se3 film system are studied with first-principles calculations. It shows that dynamic of Bi4Se3 film system for two terminations is stable. There exists mismatch in projected phonon density of states between Bi2 bilayer and Bi2Se3quintuple layer. It prevents part phonons to transport in Bi4Se3 film, which leads to thermal conductivity reduce and improves thermoelectric performance of material. Besides, electron-phonon coupling constant of Bi4Se3 film in two kinds of termination are small (about 0.278), which is in favour of electronic device in room temperature.
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