Year: 2022
Type: article
Abstract: Previous calculations have demonstrated that Te vacancies are energetically the major defects in PbTe. However, the Pb interstitials are also important because experiments have shown that the volume of Pb-rich PbTe increases at a higher Pb content. In this study, density functional theory calculations were used to investigate the defect properties of low-symmetry Pb interstitials in PbTe. By breaking the higher symmetry imposed on the on-centered interstitial defects, the lowest ground state of Pb interstitial defects is off-centered along the [1¯1¯1¯] direction. Because of the four multi-stable structures with low defect-formation energies, the defect density of Pb interstitials is expected to be approximately six times higher than previous predictions for PbTe synthesized at 900 K. In contrast to the on-centered Pb interstitials, the off-centered Pb interstitials in PbTe can exhibit long-range lattice relaxation in the [111] direction beyond a distance of 1 nm, indicating the potential formation of weak local dipoles. This result provides an alternative explanation for the emphanitic anharmonicity of PbTe in the high-temperature regime.
Source: Materials
DOI: 10.3390/ma15041272
Authors: Sungjin Park, Byungki Ryu, SuDong Park
Institution: Korea Electrotechnology Research Institute
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,408
OpenAlex ID: W3081052303