First-principles investigations of the atomic, electronic, and thermoelectric properties of equilibrium and strained Bi2Se3and Bi2Te3including van der Waals interactions

Xin Luo, Michael B. Sullivan, Su Ying Quek

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111 Citations (Scopus)


Bi2Se3and Bi2Te3are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic, and thermoelectric properties of strained bulk and thin-film Bi2Se3and Bi2Te3, focusing on an appropriate description of van der Waals (vdW) interactions. The calculations show that the van der Waals density functional (vdW-DF) with Cooper's exchange (vdW-DFC09x) can reproduce closely the experimental interlayer distances in unstrained Bi2Se3and Bi2Te3. Interestingly, we predict atomic structures that are in much better agreement with the experimentally determined structure from Nakajima than that obtained from Wyckoff, especially for Bi2Se3,where the difference in atomic structures qualitatively changes the electronic band structure. The band structure obtained using the Nakajima structure and the vdW-DFC09xoptimized structure are in much better agreement with previous reports of photoemission measurements, than that obtained using the Wyckoff structure. Using vdW-DFC09xto fully optimize atomic structures of bulk and thin-film Bi2Se3and Bi2Te3under different in-plane and uniaxial strains, we predict that the electronic bandgap of both the bulk materials and thin films decreases with tensile in-plane strain and increases with compressive in-plane strain. We also predict, using the semiclassical Boltzmann approach, that the magnitude of the n-type Seebeck coefficient of Bi2Te3can be increased by the compressive in-plane strain while that of Bi2Se3can be increased with tensile in-plane strain. Further, the in-plane power factor of n-doped Bi2Se3can be increased with compressive uniaxial strain while that of n-doped Bi2Te3can be increased by compressive in-plane strain. Strain engineering thus provides a direct method to control the electronic and thermoelectric properties in these thermoelectric topological insulator materials.
Original languageEnglish
Article number184111
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number18
Publication statusPublished - 27 Nov 2012
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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