Phonon Structure and Electron-phonon Interaction in Bi4Se3 Film: First-principles Study

Abstract

Abstract: 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.

Key words: first-principles, phonon structure, electron-phonon interaction

CLC Number:

O469

LIU Xia, DU Xiao, ZHANG Junjie, HUANG Guiqin. Phonon Structure and Electron-phonon Interaction in Bi₄Se₃ Film: First-principles Study[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2016, 33(4): 483-489.

References

[1] HASAN M Z, KANE C L. Colloquium:topological insulators[J].Rev Mod Phys,2010, 82(4):3045-3067.
[2] QI X L, ZHANG S C. Topological insulators and superconductors[J]. Reviews of Modern Physics, 2011, 83(4):1057-1110.
[3] XIA Y, QIAN D, HSIEH D, et al. Observation of a large-gap topological-insulator class with a single Dirac cone on the surface[J]. Nature Physics, 2009, 5(6):398-402.
[4] ZHANG H, LIU C X, QI X L, et al. Topological insulators in Bi₂Se₃, Bi₂Te₃ and Sb₂Te₃ with a single Dirac cone on the surface[J]. Nature Physics, 2009, 5(6):438-442.
[5] LIND H, LIDIN S. A general structure model for Bi-Se phases using a superspace formalism[J].Solid State Sci, 2003(5):47-57.
[6] MURAKMI S. Quantum spin Hall effect and enhanced magnetic response by spin-orbit coupling[J]. Physical Review Letters, 2006, 97(23):236805(1-5).
[7] LIND H, LIDIN S, HUSSERMANN U. Structure and bonding properties of (Bi₂Se₃)_m(Bi₂)_n stacks by first-principles density functional theory[J]. Physical Review B, 2005, 72(18):184101(1-8).
[8] GIBSON Q D, SCHOOP L M, WEBER A P, et al. Termination-dependent topological surface states of the natural superlattice phase Bi₄Se₃[J]. Physical Review B, 2013, 88(8):081108(1-5).
[9] ZHANG J J, LIU X, et al. Topological surface states of infinitely adaptive series (Bi₂Se₃)_m(Bi₂)_n from first principle study[J]. Phys Status Solidi B, 2015, 252(9):2090-2095.
[10] ZHANG J J, HUANG G Q. Phonon dynamics in (Bi₂Se₃)_m(Bi₂)_n infinitely adaptive series[J]. Solid State Communications, 2014,197(11):34-39.
[11] LIU X K, ZHENG Z, LAN X H, et al.First-principles study of structure, elastic and thermodynamic properties of ZrV₂[J]. Chinese J Comput Phys, 2013, 30(2):256-264.
[12] PENG Q, YANG X X, DING J, et al. Thermodynamic properties of cubic KNO₂ under atmospheric pressures:Density functional study[J].Chinese J Comput Phys, 2013, 30(2):271-276.
[13] DENG J Q, WU Z M, WANG A l, et al. First-principles study of optical and electronic properties of Ag doped AlN semiconductors[J]. Chinese J Comput Phys, 2014, 31(5):617-624.
[14] FENG Q, WANG Y, WANG W H, et al. First-principles study of electronic and optical properties of N-S co-doped rutile TiO₂[J]. Chinese J Comput Phys, 2012, 29(4):593-600.
[15] LIU Z C, CUI X H, GU G R, et al. Electronic and lattice dynamic properties of ternary intermetallic SrAlSi under high pressure[J].Chinese J Comput Phys, 2014, 31(6):719-726.
[16] GIANNOZZI P, BARONI S, BONINI N, et al. QUANTUM ESPRESSO:A modular and open-source software project for quantum simulations of materials[J]. Journal of Physics:Condensed Matter,2009, 21(39):395502(1-19).
[17] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18):3865-3868.
[18] HANNA LIND, SVEN LIDIN. A general structure model for Bi-Se phases using a superspace formalism[J].Solid State Sciences, 2003, 5(23):47-57.
[19] SHAHIL K M F, HOSSAIN M Z, GOYAL V, et al. Micro-Raman spectroscopy of mechanically exfoliated few-quintuple layers of Bi₂Te₃, Bi₂Se₃, and Sb₂Te₃ materials[J]. Journal of Applied Physics, 2012, 111(5):054305(1-8).
[20] NAGAO T, SADOWSKI J T, SAITO M, et al.Nanofilm allotrope and phase transformation of ultrathin Bi film on Si(111)-7×7[J]. Phys Rev Lett, 2004, 93(10):105501(1-4).
[21] HIRAHARA T, BIHLMAYER G, SAKAMOTO Y,et al. Interfacing 2D and 3D topological insulators:Bi(111) bilayer on Bi₂Te₃[J]. Phys Rev Lett, 2011, 107(16):166801(1-5).
[22] YARMELL J L, WARREN J L, WENZEL R G, et al. Phonon dispersion curves in bismuth[J]. IBM Journal of Research and Development, 1964, 8(3):234-240.

Phonon Structure and Electron-phonon Interaction in Bi₄Se₃ Film: First-principles Study

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