Bi₂Te₃ single crystals with high room-temperature thermoelectric performance enhanced by manipulating point defects based on first-principles calculation.

ABSTRACT: Intrinsic Bi₂Te₃ is a representative thermoelectric (TE) material with high performance at low temperature, which enables applications for electronic cooling. However, antisite defects easily form in p-type Bi₂Te₃, resulting in the difficulty of further property enhancement. In this work, the formation energy of native point defects in Bi₂Te₃ supercells and the electronic structure of Bi₂Te₃ primitive unit cell were calculated using first-principles. The antisite defect Bi_Te₁ has a lower formation energy (0.68 eV) under the Te-lack condition for p-type Bi₂Te₃. The effects of point defects on TE properties were investigated via a series of p-type Bi₂Te<

SUBMITTER: Tang C 

PROVIDER: S-EPMC9064154 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature