TY - JOUR
T1 - Structural stability and electronic property evaluations for different Bi2Te3 (0 0 1) termination surfaces
AU - Morimoto, Masayuki
AU - Kawano, Shoya
AU - Miyazaki, Koji
AU - Iikubo, Satoshi
N1 - Funding Information:
This study was supported by JST CREST Grant No. JPMJCR17I4, Japan. We would like to thank Editage (www.editage.com) for English language editing.
Funding Information:
This study was supported by JST CREST Grant No. JPMJCR17I4 , Japan. We would like to thank Editage ( www.editage.com ) for English language editing.
Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2020/9/30
Y1 - 2020/9/30
N2 - For thermoelectric materials, the figure of merit depends on the nanostructure, morphology, element doping, and the structure of the interface with other materials. Control of this interface is important in relation to a wide range of thermoelectric material designs such as in organic–inorganic hybrid compounds. Therefore, we evaluated the ease of forming various Bi2Te3 (0 0 1) termination surfaces using formation energy and calculation of phonon dispersion after structure optimization; TeI-1 and TeII terminations exhibited static and dynamic stabilities within various termination structures. In density-of-state and charge-distribution calculations, the TeII termination form exhibited distinctive electronic states around the Fermi energy that originated from the exposed Te atoms; therefore, it is suggested that efficient carrier transfer shall occur at the interface between a TeII surface and another material.
AB - For thermoelectric materials, the figure of merit depends on the nanostructure, morphology, element doping, and the structure of the interface with other materials. Control of this interface is important in relation to a wide range of thermoelectric material designs such as in organic–inorganic hybrid compounds. Therefore, we evaluated the ease of forming various Bi2Te3 (0 0 1) termination surfaces using formation energy and calculation of phonon dispersion after structure optimization; TeI-1 and TeII terminations exhibited static and dynamic stabilities within various termination structures. In density-of-state and charge-distribution calculations, the TeII termination form exhibited distinctive electronic states around the Fermi energy that originated from the exposed Te atoms; therefore, it is suggested that efficient carrier transfer shall occur at the interface between a TeII surface and another material.
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U2 - 10.1016/j.apsusc.2020.146454
DO - 10.1016/j.apsusc.2020.146454
M3 - Article
AN - SCOPUS:85084448415
SN - 0169-4332
VL - 525
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 146454
ER -