Divalent doping-induced thermoelectric power factor increase in p-type Bi2Te3 via electronic structure tuning

Gaul, Andrew; Peng, Qing; Singh, David J.; Borca-Tasciuc, Theodorian; Ramanath, Ganpati

doi:10.1063/1.5081438

Title: Divalent doping-induced thermoelectric power factor increase in p-type Bi₂Te₃ via electronic structure tuning

Journal Article · Mon Apr 22 00:00:00 EDT 2019 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.5081438· OSTI ID:1566659

Gaul, Andrew ^[1];

^[2];

^[3];

^[1]; Ramanath, Ganpati ^[1]

Rensselaer Polytechnic Inst., Troy, NY (United States)
Univ. of Michigan, Ann Arbor, MI (United States)
Univ. of Missouri, Columbia, MO (United States)

We use first-principles calculations to reveal the effects of divalent Pb, Ca, and Sn doping of Bi₂Te₃ on the band structure and transport properties, including the Seebeck coefficient, α, and the reduced power factor, α²σ/τ, where σ is the electrical conductivity and τ is the effective relaxation time. Pb and Ca additions exhibit up to 60%–75% higher peak α²σ/τ than that of intrinsic Bi₂Te₃ with Bi antisite defects. Pb occupancy and Ca occupancy of Bi sites increase σ/τ by activating high-degeneracy low-effective-mass bands near the valence band edge, unlike Bi antisite occupancy of Te sites that eliminates near-edge valence states in intrinsic Bi₂Te₃. Neither Pb doping nor subatomic-percent Ca doping increases α significantly, due to band averaging. Higher Ca levels increase α and diminish σ, due to the emergence of a corrugated band structure underpinned by high-effective-mass bands, attributable to Ca–Te bond ionicity. Sn doping results in a distortion of the bands with a higher density of states that may be characterized as a resonant state but decreases α²σ by up to 30% due to increases in the charge carrier effective mass and decreases in both spin–orbit coupling and valence band quasidegeneracy. These results, and thermal conductivity calculations for nanostructured Bi₂Te₃, suggest that Pb or Ca doping can enhance the thermoelectric figure of merit ZT to values up to ZT ~ 1.7, based on an experimentally determined τ. Our findings suggest that divalent doping can be attractive for realizing large ZT enhancements in pnictogen chalcogenides.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001299; SC0001299/DE-FG02-09ER4657

OSTI ID:: 1566659

Alternate ID(s):: OSTI ID: 1508203

Journal Information:: Journal of Applied Physics, Vol. 125, Issue 16; ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 9 works

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Title: Divalent doping-induced thermoelectric power factor increase in p-type Bi2Te3 via electronic structure tuning

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Title: Divalent doping-induced thermoelectric power factor increase in p-type Bi₂Te₃ via electronic structure tuning