First-Principles Calculation of Defect Formation and Positron Annihilation States in Bi2Te3

Bin Zhao; Bo Zhou; Chong Yang Li; Ning Qi; Zhi Quan Chen

doi:10.4028/www.scientific.net/DDF.373.41

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HomeDefect and Diffusion ForumDefect and Diffusion Forum Vol. 373First-Principles Calculation of Defect Formation...

First-Principles Calculation of Defect Formation and Positron Annihilation States in Bi₂Te₃

Abstract:

Defect formation energy in Bi₂Te₃ thermoelectric material was calculated using a first principles approach based on the Density Functional Theory (DFT). For vacancy-type defect, the Te1 vacancy (V_Te1) is the most stable defect with low formation energy in both Bi-rich and Te-rich conditions, which indicates that the Te1 vacancies have higher probability to be formed. For antisite defects, the formation energy of Bi_Te1 is much lower than that of Bi_Te2 in Bi-rich condition, while in Te-rich condition it is beneficial for Te_Bi with lower formation energy. Positron wave function distribution and positron lifetimes of different annihilation states in Bi₂Te₃ were also calculated using the atomic superposition (ATSUP) method. The positron bulk lifetime in Bi₂Te₃ is about 231 ps, and for the neutral vacancy-type defects without relaxation, the positron lifetimes of V_Bi, V_Te1 and V_Te2are 275 ps, 295 ps and 269 ps, respectively.

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Defect and Diffusion Forum (Volume 373)

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41-45

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https://doi.org/10.4028/www.scientific.net/DDF.373.41

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Online since:

March 2017

Authors:

Bin Zhao, Bo Zhou, Chong Yang Li, Ning Qi, Zhi Quan Chen*

Keywords:

Defect, Density Functional Theory (DFT), Positron-Annihilation, Thermoelectric

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