Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi2Te3: an ab initio study

Y R Guo; Chong Qiao; J J Wang; H Shen; S Y Wang; Y X Zheng; R J Zhang; L Y Chen; Wan-Sheng Su; C Z Wang; K M Ho

doi:10.1088/1367-2630/ab4535

New Journal of Physics (Jan 2019)

Temperature dependence of structural, dynamical, and electronic properties of amorphous Bi2Te3: an ab initio study

Y R Guo,
Chong Qiao,
J J Wang,
H Shen,
S Y Wang,
Y X Zheng,
R J Zhang,
L Y Chen,
Wan-Sheng Su,
C Z Wang,
K M Ho

Affiliations

Y R Guo: ORCiD; Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai, 200433, People’s Republic of China
Chong Qiao: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai, 200433, People’s Republic of China
J J Wang: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai, 200433, People’s Republic of China
H Shen: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai, 200433, People’s Republic of China
S Y Wang: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai, 200433, People’s Republic of China; Key Laboratory for Information Science of Electromagnetic Waves (MoE), Shanghai 200433, People’s Republic of China
Y X Zheng: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai, 200433, People’s Republic of China
R J Zhang: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai, 200433, People’s Republic of China
L Y Chen: Shanghai Ultra-Precision Optical Manufacturing Engineering Center and Department of Optical Science and Engineering, Fudan University , Shanghai, 200433, People’s Republic of China
Wan-Sheng Su: ORCiD; National Taiwan Science Education Center, Taipei 11165, Taiwan; Department of Electro-Optical Engineering, National Taipei University of Technology , Taipei 10608, Taiwan; National Applied Research Laboratories, Taiwan Semiconductor Research Institute, Hsinchu 30078, Taiwan
C Z Wang: ORCiD; Ames Laboratory, US Department of Energy and Department of Physics and Astronomy, Iowa State University , Ames, IA 50011, United States of America
K M Ho: Ames Laboratory, US Department of Energy and Department of Physics and Astronomy, Iowa State University , Ames, IA 50011, United States of America

DOI: https://doi.org/10.1088/1367-2630/ab4535
Journal volume & issue: Vol. 21, no. 9
p. 093062

Abstract

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Bismuth telluride (Bi _2 Te _3 ) has garnered significant interest in thermoelectric applications and three-dimensional topological insulators due to its unique electronic, transport, and thermal properties. Bi _2 Te _3 and Sb _2 Te _3 chalcogenide compounds have the same crystal structure. While Sb _2 Te _3 has been shown to be a prototypical phase change memory (PCM) compound along the pseudobinary tie-line of Ge-Sb-Te alloys, whether Bi _2 Te _3 can also exhibit PCM functionality is still not well established. In this work, a systematic study on the structural, dynamical, and electronic properties of amorphous Bi _2 Te _3 during the quenching process has been performed by using ab initio molecular dynamics simulations. Pair correlation function, coordination number, bond-angle distribution functions, and a novel atomistic cluster alignment method are used to explore the structural characteristics of Bi _2 Te _3 as a function of temperature. Our study shows that there are many distorted octahedral clusters in amorphous Bi _2 Te _3 . In comparison with the local structures in Sb _2 Te _3 , we found that the degree of distortion of the octahedrons in the Bi _2 Te _3 system is smaller than that in Sb _2 Te _3 system. Moreover, the changes in the dynamical properties of Bi _2 Te _3 from liquid to glassy state are also explored. The approximate range of liquid-to-glass transition temperature is determined to be between 673 and 723 K. The electronic properties of Bi _2 Te _3 and Sb _2 Te _3 are also analysed by density-of-states and Bader charge calculations, both of them in glass state are semiconductors. Our studies provide useful insights into the local structure and dynamical properties of Bi _2 Te _3 at the atomistic level during the fast cooling process, and suggest that the compound can be a candidate for PCM materials.

Published in New Journal of Physics

ISSN: 1367-2630 (Online)
Publisher: IOP Publishing
Country of publisher: United Kingdom
LCC subjects: Science: Physics
Website: https://iopscience.iop.org/journal/1367-2630

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